5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid

C16H23N3O4 — CID 146157203

IUPAC5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
SMILESNC(=O)NCCCC(N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O4/c17-13(7-4-8-19-16(18)23)14(20)10-12(15(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,21,22)(H3,18,19,23)
InChIKeyAEQUVHJBNRTATA-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.66
Rot. Bonds10

About 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid

5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid (PubChem CID 146157203) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid.

Molecular Properties

Compound Name5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
PubChem CID146157203
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
SMILESNC(=O)NCCCC(N)C(=O)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O4/c17-13(7-4-8-19-16(18)23)14(20)10-12(15(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,21,22)(H3,18,19,23)
InChIKeyAEQUVHJBNRTATA-UHFFFAOYSA-N
XLogP0.66
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
CID 14542143
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223
(2R,5S)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 67477139
(2-chlorophenyl)methyl N-[(5S)-5,9-diamino-8-benzyl-6,9-dioxononyl]carbamate
CID 158122424
(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173499927
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 175696016
2-benzyl-N-[1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]-4,4-dimethylpentanamide
CID 165082503
5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride
CID 20832923
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 67130724

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid?
The IUPAC name of 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid (CID 146157203) is 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid.
What is the SMILES notation for 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid?
The canonical SMILES for 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid is NC(=O)NCCCC(N)C(=O)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid?
The InChIKey is AEQUVHJBNRTATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c17-13(7-4-8-19-16(18)23)14(20)10-12(15(21)22)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,21,22)(H3,18,19,23).
What are the key properties of 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid?
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.66, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid is sourced from PubChem (CID 146157203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).