(4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid

C14H22N4O6 — CID 54061744

IUPAC(4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C14H22N4O6/c15-9(6-11(16)20)13(23)17-10(3-4-12(21)22)14(24)18-5-1-2-8(18)7-19/h7-10H,1-6,15H2,(H2,16,20)(H,17,23)(H,21,22)/t8-,9-,10-/m0/s1
InChIKeyFOPBDXPYJXAXBX-GUBZILKMSA-N
MW342.35 g/mol
LogP-2.27
Rot. Bonds9

About (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid

(4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 54061744) has the molecular formula C14H22N4O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID54061744
Molecular FormulaC14H22N4O6
Molecular Weight342.35 g/mol
Exact Mass342.15
IUPAC Name(4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid
SMILESNC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C14H22N4O6/c15-9(6-11(16)20)13(23)17-10(3-4-12(21)22)14(24)18-5-1-2-8(18)7-19/h7-10H,1-6,15H2,(H2,16,20)(H,17,23)(H,21,22)/t8-,9-,10-/m0/s1
InChIKeyFOPBDXPYJXAXBX-GUBZILKMSA-N
XLogP-2.27
TPSA172.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 71727918
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18263366
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22658344
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 22653959
1-[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 18249033
1-[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18219021
1-[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 18247357
(2R)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 145454372
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18248214
(2R)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175742239
(2S)-1-[(2R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 175700360
2-[(2,4-diamino-4-oxobutanoyl)amino]pentanedioic acid
CID 18218179

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid (CID 54061744) is (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid is NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is FOPBDXPYJXAXBX-GUBZILKMSA-N. The full InChI is InChI=1S/C14H22N4O6/c15-9(6-11(16)20)13(23)17-10(3-4-12(21)22)14(24)18-5-1-2-8(18)7-19/h7-10H,1-6,15H2,(H2,16,20)(H,17,23)(H,21,22)/t8-,9-,10-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 342.35 g/mol, XLogP of -2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-[(2S)-2-formylpyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 54061744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).