(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid

C15H21N3O5 — CID 54023828

IUPAC(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid
SMILESNC(=O)[C@@H](N)CCC[C@@](N)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21N3O5/c16-11(12(17)19)7-4-8-15(18,13(20)21)14(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16,18H2,(H2,17,19)(H,20,21)/t11-,15+/m0/s1
InChIKeyLATOAPDRCHECGS-XHDPSFHLSA-N
MW323.35 g/mol
LogP-0.51
Rot. Bonds9

About (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid

(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid (PubChem CID 54023828) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid.

Molecular Properties

Compound Name(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid
PubChem CID54023828
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Name(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid
SMILESNC(=O)[C@@H](N)CCC[C@@](N)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H21N3O5/c16-11(12(17)19)7-4-8-15(18,13(20)21)14(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16,18H2,(H2,17,19)(H,20,21)/t11-,15+/m0/s1
InChIKeyLATOAPDRCHECGS-XHDPSFHLSA-N
XLogP-0.51
TPSA158.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
CID 11493537
benzyl 2,5-diamino-2-(difluoromethyl)pentanoate
CID 11161597
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
benzyl (2R)-2-amino-2-benzoyl-5-(diaminomethylideneamino)pentanoate
CID 57149974
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
CID 175380469
2-amino-3-phenylmethoxycarbonyloxypropanoic acid
CID 67008928
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid
CID 57013976
benzyl 2-amino-2-hydroxypropanoate
CID 67630480

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid?
The IUPAC name of (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid (CID 54023828) is (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid.
What is the SMILES notation for (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid?
The canonical SMILES for (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid is NC(=O)[C@@H](N)CCC[C@@](N)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid?
The InChIKey is LATOAPDRCHECGS-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H21N3O5/c16-11(12(17)19)7-4-8-15(18,13(20)21)14(22)23-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,16,18H2,(H2,17,19)(H,20,21)/t11-,15+/m0/s1.
What are the key properties of (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid?
(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid has a molecular weight of 323.35 g/mol, XLogP of -0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid is sourced from PubChem (CID 54023828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).