2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid

C12H20N4O7S — CID 18234317

IUPAC2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N4O7S/c1-5(13)10(20)16-7(4-24)11(21)14-3-8(17)15-6(12(22)23)2-9(18)19/h5-7,24H,2-4,13H2,1H3,(H,14,21)(H,15,17)(H,16,20)(H,18,19)(H,22,23)
InChIKeyFTRCRLAGGXCRES-UHFFFAOYSA-N
MW364.38 g/mol
LogP-3.09
Rot. Bonds10

About 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid (PubChem CID 18234317) has the molecular formula C12H20N4O7S and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
PubChem CID18234317
Molecular FormulaC12H20N4O7S
Molecular Weight364.38 g/mol
Exact Mass364.11
IUPAC Name2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
SMILESCC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N4O7S/c1-5(13)10(20)16-7(4-24)11(21)14-3-8(17)15-6(12(22)23)2-9(18)19/h5-7,24H,2-4,13H2,1H3,(H,14,21)(H,15,17)(H,16,20)(H,18,19)(H,22,23)
InChIKeyFTRCRLAGGXCRES-UHFFFAOYSA-N
XLogP-3.09
TPSA187.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.38
LogP ≤ 5-3.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18234318
2-[[2-(2-aminopropanoylamino)acetyl]amino]butanedioic acid
CID 18218381
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]butanedioic acid
CID 18235506
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18235460
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid
CID 22653818
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]acetyl]amino]butanedioic acid
CID 18239072
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18233933
4-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653419
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
CID 18257422
(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 134826012
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18233461
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18233519

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid (CID 18234317) is 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid is CC(N)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is FTRCRLAGGXCRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O7S/c1-5(13)10(20)16-7(4-24)11(21)14-3-8(17)15-6(12(22)23)2-9(18)19/h5-7,24H,2-4,13H2,1H3,(H,14,21)(H,15,17)(H,16,20)(H,18,19)(H,22,23).
What are the key properties of 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid?
2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 364.38 g/mol, XLogP of -3.09, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-aminopropanoylamino)-3-sulfanylpropanoyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 18234317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).