(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid

C20H33N5O10 — CID 131738784

IUPAC(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C20H33N5O10/c1-3-10(2)17(20(34)35)25-14(27)9-22-13(26)8-23-19(33)12(5-7-16(30)31)24-18(32)11(21)4-6-15(28)29/h10-12,17H,3-9,21H2,1-2H3,(H,22,26)(H,23,33)(H,24,32)(H,25,27)(H,28,29)(H,30,31)(H,34,35)/t10-,11-,12-,17-/m0/s1
InChIKeyJTORSOCZULQKDA-UWCDFFNFSA-N
MW503.51 g/mol
LogP-2.62
Rot. Bonds17

About (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 131738784) has the molecular formula C20H33N5O10 and a molecular weight of 503.51 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID131738784
Molecular FormulaC20H33N5O10
Molecular Weight503.51 g/mol
Exact Mass503.22
IUPAC Name(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C20H33N5O10/c1-3-10(2)17(20(34)35)25-14(27)9-22-13(26)8-23-19(33)12(5-7-16(30)31)24-18(32)11(21)4-6-15(28)29/h10-12,17H,3-9,21H2,1-2H3,(H,22,26)(H,23,33)(H,24,32)(H,25,27)(H,28,29)(H,30,31)(H,34,35)/t10-,11-,12-,17-/m0/s1
InChIKeyJTORSOCZULQKDA-UWCDFFNFSA-N
XLogP-2.62
TPSA254.32 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 5-2.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263799
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22698725
2-[[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263401
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18293561
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22700320
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 175704678
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18264513
4-amino-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266172
4-amino-5-[[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265426
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18480506
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22653024
4-amino-5-[[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265412

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 131738784) is (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is JTORSOCZULQKDA-UWCDFFNFSA-N. The full InChI is InChI=1S/C20H33N5O10/c1-3-10(2)17(20(34)35)25-14(27)9-22-13(26)8-23-19(33)12(5-7-16(30)31)24-18(32)11(21)4-6-15(28)29/h10-12,17H,3-9,21H2,1-2H3,(H,22,26)(H,23,33)(H,24,32)(H,25,27)(H,28,29)(H,30,31)(H,34,35)/t10-,11-,12-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 503.51 g/mol, XLogP of -2.62, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 131738784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).