3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

C14H22N4O7S — CID 18252233

IUPAC3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H22N4O7S/c15-7(4-11(20)21)13(23)18-3-1-2-9(18)12(22)16-5-10(19)17-8(6-26)14(24)25/h7-9,26H,1-6,15H2,(H,16,22)(H,17,19)(H,20,21)(H,24,25)
InChIKeyAHLZRKFMACTQRI-UHFFFAOYSA-N
MW390.42 g/mol
LogP-2.61
Rot. Bonds9

About 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid

3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 18252233) has the molecular formula C14H22N4O7S and a molecular weight of 390.42 g/mol. Its IUPAC name is 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID18252233
Molecular FormulaC14H22N4O7S
Molecular Weight390.42 g/mol
Exact Mass390.12
IUPAC Name3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H22N4O7S/c15-7(4-11(20)21)13(23)18-3-1-2-9(18)12(22)16-5-10(19)17-8(6-26)14(24)25/h7-9,26H,1-6,15H2,(H,16,22)(H,17,19)(H,20,21)(H,24,25)
InChIKeyAHLZRKFMACTQRI-UHFFFAOYSA-N
XLogP-2.61
TPSA179.13 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.42
LogP ≤ 5-2.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18482498
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18219635
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18297142
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18742856
2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18307991
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18260220
3-amino-4-[2-[[5-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252213
3-amino-4-[2-[[1-[(1-carboxy-2-sulfanylethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252293
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]butanedioic acid
CID 18490385
2-[[(2S)-1-[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 71404041
2-[[1-[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
CID 22657945
2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 18260155

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 18252233) is 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is AHLZRKFMACTQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O7S/c15-7(4-11(20)21)13(23)18-3-1-2-9(18)12(22)16-5-10(19)17-8(6-26)14(24)25/h7-9,26H,1-6,15H2,(H,16,22)(H,17,19)(H,20,21)(H,24,25).
What are the key properties of 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 390.42 g/mol, XLogP of -2.61, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[[2-[(1-carboxy-2-sulfanylethyl)amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18252233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).