methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate

C20H20N2O5 — CID 139125969

IUPACmethyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@](C)(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C20H20N2O5/c1-4-17(14-8-6-5-7-9-14)20(2,19(24)27-3)21-18(23)15-10-12-16(13-11-15)22(25)26/h4-13,17H,1H2,2-3H3,(H,21,23)/t17-,20-/m0/s1
InChIKeyFXWWFAYCRIWABY-PXNSSMCTSA-N
MW368.39 g/mol
LogP3.23
Rot. Bonds7

About methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate

methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate (PubChem CID 139125969) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate
PubChem CID139125969
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@](C)(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C20H20N2O5/c1-4-17(14-8-6-5-7-9-14)20(2,19(24)27-3)21-18(23)15-10-12-16(13-11-15)22(25)26/h4-13,17H,1H2,2-3H3,(H,21,23)/t17-,20-/m0/s1
InChIKeyFXWWFAYCRIWABY-PXNSSMCTSA-N
XLogP3.23
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

SB 328437
CID 10474776
Ethyl (2S)-2-benzamido-3-(4-nitrophenyl)propanoate
CID 9840971
Methyl 2,6-bis[(4-nitrobenzoyl)amino]hexanoate
CID 2787063
Ethyl {4-[(3-nitrobenzoyl)amino]phenyl}acetate
CID 973393
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[(2-benzamidoacetyl)amino]acetate
CID 3499042
(S)-2-[(Naphthalene-1-carbonyl)-amino]-3-(4-nitro-phenyl)-propionic acid ethyl ester
CID 9800669
(2E)-N-tert-butyl-3-(2-fluorophenyl)-2-[(4-nitrophenyl)formamido]prop-2-enamide
CID 6092311
[18F]Mfnbmb
CID 44236873
2-(4-Nitrophenyl)-2-oxoethyl 2-(2-phenylacetamido)acetate
CID 1612523
[2-(4-Nitrophenyl)-2-oxoethyl] 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
CID 2300528
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2380601
Methyl 4-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]pentanoate
CID 2914519

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate?
The IUPAC name of methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate (CID 139125969) is methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate.
What is the SMILES notation for methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate?
The canonical SMILES for methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate is C=C[C@@H](c1ccccc1)[C@](C)(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate?
The InChIKey is FXWWFAYCRIWABY-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-4-17(14-8-6-5-7-9-14)20(2,19(24)27-3)21-18(23)15-10-12-16(13-11-15)22(25)26/h4-13,17H,1H2,2-3H3,(H,21,23)/t17-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate?
methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate has a molecular weight of 368.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-methyl-2-[(4-nitrobenzoyl)amino]-3-phenylpent-4-enoate is sourced from PubChem (CID 139125969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).