benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate

C21H19N3O4 — CID 71565365

IUPACbenzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O4/c25-21(28-15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)23-20-19(24(26)27)12-7-13-22-20/h1-13,18H,14-15H2,(H,22,23)/t18-/m0/s1
InChIKeyXAWYVYWHSCSOAA-SFHVURJKSA-N
MW377.40 g/mol
LogP3.76
Rot. Bonds8

About benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate

benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate (PubChem CID 71565365) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate
PubChem CID71565365
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namebenzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate
SMILESO=C(OCc1ccccc1)[C@H](Cc1ccccc1)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O4/c25-21(28-15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)23-20-19(24(26)27)12-7-13-22-20/h1-13,18H,14-15H2,(H,22,23)/t18-/m0/s1
InChIKeyXAWYVYWHSCSOAA-SFHVURJKSA-N
XLogP3.76
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Ethyl 4-[(3-nitropyridin-2-yl)amino]benzoate
CID 3097921
4-(5-Nitro-pyridin-2-ylamino)-benzoic acid ethyl ester
CID 2842439
N-(5-nitropyridin-2-yl)-L-phenylalanine
CID 8069600
4-(5-Nitro-pyridin-2-ylamino)-benzoic acid butyl ester
CID 2842440
ethyl 4-(4-carbamoylphenyl)-6-(4-nitrophenyl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylimino]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137635407
ethyl 4-(4-carbamoylphenyl)-6-ethyl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylimino]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 137660672
Methyl 3-[(5-nitropyridin-2-yl)amino]benzoate
CID 3146294
2-[4-Fluoro-2-[(4s)-4-phenyl-4,5-dihydrooxazol-2-yl]phenylamino]-5-nitropyridine
CID 162625233
3-[(5-nitro-2-pyridinyl)amino]-3H-2-benzofuran-1-one
CID 2818616
Methyl 3,3'-difluoro-4'-{[(5-nitropyridin-2-yl)amino]methyl}biphenyl-2-carboxylate
CID 11625453
methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(5-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
CID 11978612
methyl (2S)-2-amino-3-[4-[2-fluoro-4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanoate
CID 11978727

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate (CID 71565365) is benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate is O=C(OCc1ccccc1)[C@H](Cc1ccccc1)Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate?
The InChIKey is XAWYVYWHSCSOAA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-21(28-15-17-10-5-2-6-11-17)18(14-16-8-3-1-4-9-16)23-20-19(24(26)27)12-7-13-22-20/h1-13,18H,14-15H2,(H,22,23)/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate?
benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate has a molecular weight of 377.40 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(3-nitro-2-pyridinyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 71565365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).