(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C19H31N5O11S2 — CID 101482416

IUPAC(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)NC(CS)C(=O)NC(CO)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C19H31N5O11S2/c20-8(17(30)31)1-3-13(26)21-11(6-36)15(28)23-9(18(32)33)2-4-14(27)22-12(7-37)16(29)24-10(5-25)19(34)35/h8-12,25,36-37H,1-7,20H2,(H,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31)(H,32,33)(H,34,35)/t8-,9-,10?,11-,12?/m0/s1
InChIKeyBAFAYBBGJKVMLU-YJDKOSLUSA-N
MW569.62 g/mol
LogP-4.08
Rot. Bonds18

About (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101482416) has the molecular formula C19H31N5O11S2 and a molecular weight of 569.62 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID101482416
Molecular FormulaC19H31N5O11S2
Molecular Weight569.62 g/mol
Exact Mass569.15
IUPAC Name(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)NC(CS)C(=O)NC(CO)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C19H31N5O11S2/c20-8(17(30)31)1-3-13(26)21-11(6-36)15(28)23-9(18(32)33)2-4-14(27)22-12(7-37)16(29)24-10(5-25)19(34)35/h8-12,25,36-37H,1-7,20H2,(H,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31)(H,32,33)(H,34,35)/t8-,9-,10?,11-,12?/m0/s1
InChIKeyBAFAYBBGJKVMLU-YJDKOSLUSA-N
XLogP-4.08
TPSA274.55 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 5-4.08
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-[[1-carboxy-4-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 14704025
2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 174544229
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264538
(4S)-4-amino-5-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 145455348
2-aminoacetic acid;(2S)-2-amino-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
CID 22872019
(2S)-2-amino-6-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
CID 6082085
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145454699
(2R)-2-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-[[(4R)-4-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 71728417
CID 158170006
CID 158170006
bismuth tris((2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid)
CID 10235501
CID 157487593
CID 157487593

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 101482416) is (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)NC(CS)C(=O)NC(CO)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is BAFAYBBGJKVMLU-YJDKOSLUSA-N. The full InChI is InChI=1S/C19H31N5O11S2/c20-8(17(30)31)1-3-13(26)21-11(6-36)15(28)23-9(18(32)33)2-4-14(27)22-12(7-37)16(29)24-10(5-25)19(34)35/h8-12,25,36-37H,1-7,20H2,(H,21,26)(H,22,27)(H,23,28)(H,24,29)(H,30,31)(H,32,33)(H,34,35)/t8-,9-,10?,11-,12?/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 569.62 g/mol, XLogP of -4.08, 18 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-[[(1S)-1-carboxy-4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101482416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).