[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid

C13H18N2O3 — CID 70494365

IUPAC[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-10(15-13(17)18)12(16)14-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,15H,5,8-9H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyXMOCBXMPRBUWKG-JTQLQIEISA-N
MW250.30 g/mol
LogP1.39
Rot. Bonds6

About [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid

[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid (PubChem CID 70494365) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
PubChem CID70494365
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)NCCCc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-10(15-13(17)18)12(16)14-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,15H,5,8-9H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyXMOCBXMPRBUWKG-JTQLQIEISA-N
XLogP1.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987
(2R)-2-amino-N-(3-phenylpropyl)propanamide;hydrochloride
CID 70408513
(2S)-2-acetamido-N-(2-phenylethyl)propanamide
CID 51647688
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]propanamide
CID 10431764
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
N'-[(2S)-butan-2-yl]-N-(3-phenylpropyl)oxamide
CID 124506857
(2S)-2-amino-3-methyl-N-(3-phenylpropyl)pentanamide
CID 22690930

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid (CID 70494365) is [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)NCCCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid?
The InChIKey is XMOCBXMPRBUWKG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(15-13(17)18)12(16)14-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,15H,5,8-9H2,1H3,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid?
[(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid has a molecular weight of 250.30 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamic acid is sourced from PubChem (CID 70494365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).