(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C14H25N5O7S — CID 175708766

IUPAC(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCSCC[C@H](N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C14H25N5O7S/c1-27-3-2-8(15)13(24)18-5-11(22)16-4-10(21)17-6-12(23)19-9(7-20)14(25)26/h8-9,20H,2-7,15H2,1H3,(H,16,22)(H,17,21)(H,18,24)(H,19,23)(H,25,26)/t8-,9-/m0/s1
InChIKeyWICXFPFAMMFNRL-IUCAKERBSA-N
MW407.45 g/mol
LogP-4.02
Rot. Bonds13

About (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 175708766) has the molecular formula C14H25N5O7S and a molecular weight of 407.45 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID175708766
Molecular FormulaC14H25N5O7S
Molecular Weight407.45 g/mol
Exact Mass407.15
IUPAC Name(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESCSCC[C@H](N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C14H25N5O7S/c1-27-3-2-8(15)13(24)18-5-11(22)16-4-10(21)17-6-12(23)19-9(7-20)14(25)26/h8-9,20H,2-7,15H2,1H3,(H,16,22)(H,17,21)(H,18,24)(H,19,23)(H,25,26)/t8-,9-/m0/s1
InChIKeyWICXFPFAMMFNRL-IUCAKERBSA-N
XLogP-4.02
TPSA199.95 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 5-4.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18311194
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18313232
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 18257430
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18313284
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18313279
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18222827
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoic acid
CID 19953043
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18311584
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-hydroxypropanoic acid
CID 5070257

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 175708766) is (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid is CSCC[C@H](N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is WICXFPFAMMFNRL-IUCAKERBSA-N. The full InChI is InChI=1S/C14H25N5O7S/c1-27-3-2-8(15)13(24)18-5-11(22)16-4-10(21)17-6-12(23)19-9(7-20)14(25)26/h8-9,20H,2-7,15H2,1H3,(H,16,22)(H,17,21)(H,18,24)(H,19,23)(H,25,26)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 407.45 g/mol, XLogP of -4.02, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 175708766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).