2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

C11H20N4O7S — CID 18260626

IUPAC2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESNC(CS)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H20N4O7S/c12-5(4-23)9(19)15-6(2-16)10(20)13-1-8(18)14-7(3-17)11(21)22/h5-7,16-17,23H,1-4,12H2,(H,13,20)(H,14,18)(H,15,19)(H,21,22)
InChIKeySVIGGJACANCLGT-UHFFFAOYSA-N
MW352.37 g/mol
LogP-4.60
Rot. Bonds10

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 18260626) has the molecular formula C11H20N4O7S and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
PubChem CID18260626
Molecular FormulaC11H20N4O7S
Molecular Weight352.37 g/mol
Exact Mass352.11
IUPAC Name2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
SMILESNC(CS)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C11H20N4O7S/c12-5(4-23)9(19)15-6(2-16)10(20)13-1-8(18)14-7(3-17)11(21)22/h5-7,16-17,23H,1-4,12H2,(H,13,20)(H,14,18)(H,15,19)(H,21,22)
InChIKeySVIGGJACANCLGT-UHFFFAOYSA-N
XLogP-4.60
TPSA191.08 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.37
LogP ≤ 5-4.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18255438
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18258629
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145454699
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18235460
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18260774
3-amino-4-[[2-[(1-carboxy-2-hydroxyethyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18219508
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
CID 18257422
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18255430
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 22016201
(2R)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 175707139
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
CID 22653818

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 18260626) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is NC(CS)C(=O)NC(CO)C(=O)NCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is SVIGGJACANCLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O7S/c12-5(4-23)9(19)15-6(2-16)10(20)13-1-8(18)14-7(3-17)11(21)22/h5-7,16-17,23H,1-4,12H2,(H,13,20)(H,14,18)(H,15,19)(H,21,22).
What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 352.37 g/mol, XLogP of -4.60, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18260626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).