(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid

C18H17NO5 — CID 86589631

IUPAC(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)NC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c20-16(21)12-15(11-13-7-3-1-4-8-13)19-18(23)24-17(22)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,23)(H,20,21)/t15-/m1/s1
InChIKeyPSIFZPSTKFDXQP-OAHLLOKOSA-N
MW327.34 g/mol
LogP2.64
Rot. Bonds6

About (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid

(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid (PubChem CID 86589631) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid
PubChem CID86589631
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)NC(=O)OC(=O)c1ccccc1
InChIInChI=1S/C18H17NO5/c20-16(21)12-15(11-13-7-3-1-4-8-13)19-18(23)24-17(22)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,23)(H,20,21)/t15-/m1/s1
InChIKeyPSIFZPSTKFDXQP-OAHLLOKOSA-N
XLogP2.64
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
CID 66831258
[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]carbamoyl benzoate
CID 101377592
(3S)-3-(methoxycarbonylamino)-4-(4-phenylmethoxyphenyl)butanoic acid
CID 121482434
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
5-(benzoyloxycarbonylamino)hexanoic acid
CID 87308956
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate
CID 90853214
(3S)-7-(benzoyloxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 101377580
(2S)-2-(benzoyloxycarbonylamino)-4-methylpentanoic acid
CID 101027810
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid
CID 95959100

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid?
The IUPAC name of (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid (CID 86589631) is (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid?
The canonical SMILES for (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)NC(=O)OC(=O)c1ccccc1.
What is the InChIKey of (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid?
The InChIKey is PSIFZPSTKFDXQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17NO5/c20-16(21)12-15(11-13-7-3-1-4-8-13)19-18(23)24-17(22)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,19,23)(H,20,21)/t15-/m1/s1.
What are the key properties of (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid?
(3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid has a molecular weight of 327.34 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzoyloxycarbonylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 86589631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).