methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate

C17H18N2O4 — CID 102395776

IUPACmethyl (4S)-4-anilino-2-nitro-4-phenylbutanoate
SMILESCOC(=O)C(C[C@H](Nc1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-23-17(20)16(19(21)22)12-15(13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,15-16,18H,12H2,1H3/t15-,16?/m0/s1
InChIKeyPGYTYPLDYXSFRU-VYRBHSGPSA-N
MW314.34 g/mol
LogP3.05
Rot. Bonds7

About methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate

methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate (PubChem CID 102395776) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (4S)-4-anilino-2-nitro-4-phenylbutanoate
PubChem CID102395776
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl (4S)-4-anilino-2-nitro-4-phenylbutanoate
SMILESCOC(=O)C(C[C@H](Nc1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-23-17(20)16(19(21)22)12-15(13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,15-16,18H,12H2,1H3/t15-,16?/m0/s1
InChIKeyPGYTYPLDYXSFRU-VYRBHSGPSA-N
XLogP3.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.05
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

methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
CID 102395785
methyl 4-naphthalen-1-yloxy-2-nitro-4-phenylbutanoate
CID 102389338
1-N,1-diphenylbutane-1,3-diamine
CID 542026
methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate
CID 25001016
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
methyl 5-anilino-5-phenylpentanoate
CID 11818425
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
nitro (2S)-2-anilinopropanoate
CID 70085628
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate?
The IUPAC name of methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate (CID 102395776) is methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate.
What is the SMILES notation for methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate?
The canonical SMILES for methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate is COC(=O)C(C[C@H](Nc1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate?
The InChIKey is PGYTYPLDYXSFRU-VYRBHSGPSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-17(20)16(19(21)22)12-15(13-8-4-2-5-9-13)18-14-10-6-3-7-11-14/h2-11,15-16,18H,12H2,1H3/t15-,16?/m0/s1.
What are the key properties of methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate?
methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate has a molecular weight of 314.34 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate is sourced from PubChem (CID 102395776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).