(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid

C17H27N3O3 — CID 23630521

IUPAC(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid
SMILESNCCCC[C@H](N)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H27N3O3/c18-9-5-4-8-14(19)11-16(21)20-15(12-17(22)23)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12,18-19H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyIMZZTSJHWFXEQF-GJZGRUSLSA-N
MW321.42 g/mol
LogP1.03
Rot. Bonds11

About (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid

(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid (PubChem CID 23630521) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid
PubChem CID23630521
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid
SMILESNCCCC[C@H](N)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1
InChIInChI=1S/C17H27N3O3/c18-9-5-4-8-14(19)11-16(21)20-15(12-17(22)23)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12,18-19H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1
InChIKeyIMZZTSJHWFXEQF-GJZGRUSLSA-N
XLogP1.03
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.03
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid (CID 23630521) is (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid is NCCCC[C@H](N)CC(=O)N[C@H](CC(=O)O)Cc1ccccc1.
What is the InChIKey of (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid?
The InChIKey is IMZZTSJHWFXEQF-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H27N3O3/c18-9-5-4-8-14(19)11-16(21)20-15(12-17(22)23)10-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12,18-19H2,(H,20,21)(H,22,23)/t14-,15-/m0/s1.
What are the key properties of (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid?
(3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid has a molecular weight of 321.42 g/mol, XLogP of 1.03, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-3,7-diaminoheptanoyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 23630521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).