3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C15H24N4O7 — CID 18246786

IUPAC3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O7/c1-7(17-12(22)9(16)6-11(20)21)14(24)19-5-3-4-10(19)13(23)18-8(2)15(25)26/h7-10H,3-6,16H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)(H,25,26)
InChIKeyDWHPKHUNBAEUPT-UHFFFAOYSA-N
MW372.38 g/mol
LogP-2.13
Rot. Bonds8

About 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18246786) has the molecular formula C15H24N4O7 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18246786
Molecular FormulaC15H24N4O7
Molecular Weight372.38 g/mol
Exact Mass372.16
IUPAC Name3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C15H24N4O7/c1-7(17-12(22)9(16)6-11(20)21)14(24)19-5-3-4-10(19)13(23)18-8(2)15(25)26/h7-10H,3-6,16H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)(H,25,26)
InChIKeyDWHPKHUNBAEUPT-UHFFFAOYSA-N
XLogP-2.13
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 5-2.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653555
4-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22652358
4-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18252189
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 22653955
2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]propanoic acid
CID 18260072
5-amino-2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 22652362
4-amino-5-[[1-[2-[(1-carboxy-2-hydroxyethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18262749
(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10183751
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18254784
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11650774
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 11444521

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18246786) is 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DWHPKHUNBAEUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O7/c1-7(17-12(22)9(16)6-11(20)21)14(24)19-5-3-4-10(19)13(23)18-8(2)15(25)26/h7-10H,3-6,16H2,1-2H3,(H,17,22)(H,18,23)(H,20,21)(H,25,26).
What are the key properties of 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 372.38 g/mol, XLogP of -2.13, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18246786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).