benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate

C18H19NO3 — CID 174345690

IUPACbenzyl (3S)-3-amino-2-oxo-3-phenylpentanoate
SMILESCC[C@@](N)(C(=O)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-2-18(19,15-11-7-4-8-12-15)16(20)17(21)22-13-14-9-5-3-6-10-14/h3-12H,2,13,19H2,1H3/t18-/m0/s1
InChIKeyVTGOIJFGPTVXCS-SFHVURJKSA-N
MW297.35 g/mol
LogP2.56
Rot. Bonds6

About benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate

benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate (PubChem CID 174345690) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-2-oxo-3-phenylpentanoate
PubChem CID174345690
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namebenzyl (3S)-3-amino-2-oxo-3-phenylpentanoate
SMILESCC[C@@](N)(C(=O)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO3/c1-2-18(19,15-11-7-4-8-12-15)16(20)17(21)22-13-14-9-5-3-6-10-14/h3-12H,2,13,19H2,1H3/t18-/m0/s1
InChIKeyVTGOIJFGPTVXCS-SFHVURJKSA-N
XLogP2.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 2,3-diamino-2-phenylpropanoate
CID 57017654
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl acetate
CID 8785
benzyl 2-(2-methylbutan-2-ylamino)-2-oxoacetate
CID 156544549
benzyl 4-amino-2,2,4-trimethyl-3-oxohexanoate
CID 170127579
benzyl 2-methylprop-2-enoate;butane
CID 174907722
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
benzyl 2,2-diethyl-3-hydroxybutanoate
CID 172821532
benzyl acetate;molecular nitrogen
CID 174861862
benzyl 2-chloro-2-oxoacetate
CID 11019858

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate?
The IUPAC name of benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate (CID 174345690) is benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate.
What is the SMILES notation for benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate?
The canonical SMILES for benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate is CC[C@@](N)(C(=O)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate?
The InChIKey is VTGOIJFGPTVXCS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-18(19,15-11-7-4-8-12-15)16(20)17(21)22-13-14-9-5-3-6-10-14/h3-12H,2,13,19H2,1H3/t18-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate?
benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate has a molecular weight of 297.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-2-oxo-3-phenylpentanoate is sourced from PubChem (CID 174345690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).