(2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid

C17H20N4O9 — CID 11718782

IUPAC(2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
SMILESCN(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)CN(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O9/c1-19(8-13(22)18-12(17(27)28)7-15(24)25)14(23)9-20(2)16(26)10-3-5-11(6-4-10)21(29)30/h3-6,12H,7-9H2,1-2H3,(H,18,22)(H,24,25)(H,27,28)/t12-/m0/s1
InChIKeyGADOCKPCOJKWKM-LBPRGKRZSA-N
MW424.37 g/mol
LogP-0.83
Rot. Bonds10

About (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid (PubChem CID 11718782) has the molecular formula C17H20N4O9 and a molecular weight of 424.37 g/mol. Its IUPAC name is (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
PubChem CID11718782
Molecular FormulaC17H20N4O9
Molecular Weight424.37 g/mol
Exact Mass424.12
IUPAC Name(2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid
SMILESCN(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)CN(C)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N4O9/c1-19(8-13(22)18-12(17(27)28)7-15(24)25)14(23)9-20(2)16(26)10-3-5-11(6-4-10)21(29)30/h3-6,12H,7-9H2,1-2H3,(H,18,22)(H,24,25)(H,27,28)/t12-/m0/s1
InChIKeyGADOCKPCOJKWKM-LBPRGKRZSA-N
XLogP-0.83
TPSA187.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
N-methyl-4-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7780191
N-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475347
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 7718955
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 40605982
(2S)-2-[[2-[benzoyl(methyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 107821764
N-[1-[methyl-(4-nitrobenzoyl)amino]propan-2-yl]-4-nitrobenzamide
CID 19933575
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 4875964
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
CID 11678417
2-[[2-[methyl-(4-nitrophenyl)sulfonylamino]acetyl]amino]-3-(prop-1-en-2-ylamino)propanoic acid
CID 143367509
2-(dimethylamino)-N-methyl-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 18086709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid (CID 11718782) is (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid is CN(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)CN(C)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid?
The InChIKey is GADOCKPCOJKWKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N4O9/c1-19(8-13(22)18-12(17(27)28)7-15(24)25)14(23)9-20(2)16(26)10-3-5-11(6-4-10)21(29)30/h3-6,12H,7-9H2,1-2H3,(H,18,22)(H,24,25)(H,27,28)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 424.37 g/mol, XLogP of -0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[methyl-[2-[methyl-(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 11718782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).