(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate

C23H24N3O7- — CID 2279846

IUPAC(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1
InChIInChI=1S/C23H25N3O7/c1-14(2)11-20(23(29)30)25-22(28)19(13-15-5-4-6-17(12-15)26(31)32)24-21(27)16-7-9-18(33-3)10-8-16/h4-10,12-14,20H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/p-1/b19-13-/t20-/m0/s1
InChIKeyBOGWOQYCBWREKM-DTBYZMGXSA-M
MW454.46 g/mol
LogP1.66
Rot. Bonds10

About (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate

(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate (PubChem CID 2279846) has the molecular formula C23H24N3O7- and a molecular weight of 454.46 g/mol. Its IUPAC name is (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
PubChem CID2279846
Molecular FormulaC23H24N3O7-
Molecular Weight454.46 g/mol
Exact Mass454.16
IUPAC Name(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
SMILESCOc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1
InChIInChI=1S/C23H25N3O7/c1-14(2)11-20(23(29)30)25-22(28)19(13-15-5-4-6-17(12-15)26(31)32)24-21(27)16-7-9-18(33-3)10-8-16/h4-10,12-14,20H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/p-1/b19-13-/t20-/m0/s1
InChIKeyBOGWOQYCBWREKM-DTBYZMGXSA-M
XLogP1.66
TPSA150.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

4-methoxy-N-[(Z)-3-(methylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2891522
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 92848521
(2R)-2-[[(E)-2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 2187302
(2R)-2-[[(E)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoate
CID 7241531
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 21158706
4-methyl-N-[3-(2-methylpropylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3871088
(E)-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 99956117
2-[[(Z)-2-benzamido-3-(3-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 20834567
benzyl 2-[[2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2885205
1-N,4-N-bis[(E)-1-(3-nitrophenyl)-3-oxo-3-(propylamino)prop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665284
N-[(E)-3-(2-methoxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6152917
(2S)-2-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 2267529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate (CID 2279846) is (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate is COc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N[C@@H](CC(C)C)C(=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
The InChIKey is BOGWOQYCBWREKM-DTBYZMGXSA-M. The full InChI is InChI=1S/C23H25N3O7/c1-14(2)11-20(23(29)30)25-22(28)19(13-15-5-4-6-17(12-15)26(31)32)24-21(27)16-7-9-18(33-3)10-8-16/h4-10,12-14,20H,11H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/p-1/b19-13-/t20-/m0/s1.
What are the key properties of (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate?
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 454.46 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 2279846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).