methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate

C18H20N2O4 — CID 135070767

IUPACmethyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESCOC(=O)C[C@H](N[C@H](C)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-13(14-8-4-3-5-9-14)19-16(12-18(21)24-2)15-10-6-7-11-17(15)20(22)23/h3-11,13,16,19H,12H2,1-2H3/t13-,16+/m1/s1
InChIKeyPYAINDKVXJXOLW-CJNGLKHVSA-N
MW328.37 g/mol
LogP3.55
Rot. Bonds7

About methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate

methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate (PubChem CID 135070767) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
PubChem CID135070767
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namemethyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESCOC(=O)C[C@H](N[C@H](C)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c1-13(14-8-4-3-5-9-14)19-16(12-18(21)24-2)15-10-6-7-11-17(15)20(22)23/h3-11,13,16,19H,12H2,1-2H3/t13-,16+/m1/s1
InChIKeyPYAINDKVXJXOLW-CJNGLKHVSA-N
XLogP3.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
methyl (3S)-3-[[2-(2-nitrophenyl)acetyl]amino]-3-phenylpropanoate
CID 40856389
4-methyl-1-(2-nitrophenyl)-1-(propan-2-ylamino)pentan-3-one
CID 153305315
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
methyl (3R)-3-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 40856388
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate (CID 135070767) is methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate is COC(=O)C[C@H](N[C@H](C)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate?
The InChIKey is PYAINDKVXJXOLW-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-13(14-8-4-3-5-9-14)19-16(12-18(21)24-2)15-10-6-7-11-17(15)20(22)23/h3-11,13,16,19H,12H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate?
methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate has a molecular weight of 328.37 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-nitrophenyl)-3-[[(1R)-1-phenylethyl]amino]propanoate is sourced from PubChem (CID 135070767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).