2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid

C15H22N4O4 — CID 67130810

IUPAC2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid
SMILESNC(=O)NCCCC(N)(C(=O)O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C15H22N4O4/c16-11(9-10-5-2-1-3-6-10)12(20)15(18,13(21)22)7-4-8-19-14(17)23/h1-3,5-6,11H,4,7-9,16,18H2,(H,21,22)(H3,17,19,23)
InChIKeyLKAQFOYYGONHQW-UHFFFAOYSA-N
MW322.37 g/mol
LogP-0.64
Rot. Bonds9

About 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid

2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid (PubChem CID 67130810) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid
PubChem CID67130810
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid
SMILESNC(=O)NCCCC(N)(C(=O)O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C15H22N4O4/c16-11(9-10-5-2-1-3-6-10)12(20)15(18,13(21)22)7-4-8-19-14(17)23/h1-3,5-6,11H,4,7-9,16,18H2,(H,21,22)(H3,17,19,23)
InChIKeyLKAQFOYYGONHQW-UHFFFAOYSA-N
XLogP-0.64
TPSA161.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-0.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
3-phenylpropylurea;2,2,2-trifluoroacetic acid
CID 162337981
(2S)-2-amino-3-phenyl-N-(5,5,5-trifluoropentyl)propanamide
CID 115519520
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223
5-amino-2-benzyl-8-(carbamoylamino)-4-oxooctanoic acid
CID 146157203
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
3-phenylpropylurea;hydrochloride
CID 174579396
2,4,6-triamino-2-benzyl-3,6-dioxohexanoic acid
CID 174352242
(2S)-2-amino-N-(3,3-dimethylbutyl)-3-phenylpropanamide
CID 83306119
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid?
The IUPAC name of 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid (CID 67130810) is 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid?
The canonical SMILES for 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid is NC(=O)NCCCC(N)(C(=O)O)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid?
The InChIKey is LKAQFOYYGONHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c16-11(9-10-5-2-1-3-6-10)12(20)15(18,13(21)22)7-4-8-19-14(17)23/h1-3,5-6,11H,4,7-9,16,18H2,(H,21,22)(H3,17,19,23).
What are the key properties of 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid?
2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid has a molecular weight of 322.37 g/mol, XLogP of -0.64, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-2-[3-(carbamoylamino)propyl]-3-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 67130810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).