2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid

C21H24N2O4 — CID 158297931

IUPAC2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid
SMILESC[C@@H](/N=C/CCN(CC(=O)O)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-17(19-11-6-3-7-12-19)22-13-8-14-23(15-20(24)25)21(26)27-16-18-9-4-2-5-10-18/h2-7,9-13,17H,8,14-16H2,1H3,(H,24,25)/b22-13+/t17-/m1/s1
InChIKeyQLXXWWWGUPFHEF-NEIHUHTASA-N
MW368.43 g/mol
LogP3.93
Rot. Bonds9

About 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid

2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid (PubChem CID 158297931) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid
PubChem CID158297931
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid
SMILESC[C@@H](/N=C/CCN(CC(=O)O)C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-17(19-11-6-3-7-12-19)22-13-8-14-23(15-20(24)25)21(26)27-16-18-9-4-2-5-10-18/h2-7,9-13,17H,8,14-16H2,1H3,(H,24,25)/b22-13+/t17-/m1/s1
InChIKeyQLXXWWWGUPFHEF-NEIHUHTASA-N
XLogP3.93
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(methylamino)ethoxy]ethyl-phenylmethoxycarbonylamino]acetic acid
CID 156691230
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
3-[but-3-enyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 101472083
2-[phenylmethoxycarbonyl-[(2S,3S,4S,5S)-2,3,4,5-tetrakis(phenylmethoxy)hexyl]amino]acetic acid
CID 167395609
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447
2-[4-[(3-formamido-3-phenylmethoxypropyl)-phenylmethoxycarbonylamino]butyl-phenylmethoxycarbonylamino]acetic acid
CID 87103791
benzyl N,N-dimethylcarbamate
CID 12963450
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl N-ethyl-N-propylcarbamate
CID 126656974
2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid
CID 23045682
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid?
The IUPAC name of 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid (CID 158297931) is 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid is C[C@@H](/N=C/CCN(CC(=O)O)C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid?
The InChIKey is QLXXWWWGUPFHEF-NEIHUHTASA-N. The full InChI is InChI=1S/C21H24N2O4/c1-17(19-11-6-3-7-12-19)22-13-8-14-23(15-20(24)25)21(26)27-16-18-9-4-2-5-10-18/h2-7,9-13,17H,8,14-16H2,1H3,(H,24,25)/b22-13+/t17-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid?
2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid has a molecular weight of 368.43 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-phenylethyl]iminopropyl-phenylmethoxycarbonylamino]acetic acid is sourced from PubChem (CID 158297931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).