methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate

C14H19N3O5S — CID 9432010

IUPACmethyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCNc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-15-10-5-4-9(8-12(10)17(20)21)13(18)16-11(6-7-23-3)14(19)22-2/h4-5,8,11,15H,6-7H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyHDMOSYPSFXDWFK-NSHDSACASA-N
MW341.39 g/mol
LogP1.66
Rot. Bonds8

About methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 9432010) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID9432010
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Namemethyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
SMILESCNc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O5S/c1-15-10-5-4-9(8-12(10)17(20)21)13(18)16-11(6-7-23-3)14(19)22-2/h4-5,8,11,15H,6-7H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyHDMOSYPSFXDWFK-NSHDSACASA-N
XLogP1.66
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
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

methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
N-methyl-4-(methylamino)-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 115637136
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid
CID 2834845
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
methyl (2R)-4-methyl-2-[4-(methylcarbamoyl)-2-nitroanilino]pentanoate
CID 95149393
methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate (CID 9432010) is methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate is CNc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is HDMOSYPSFXDWFK-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-15-10-5-4-9(8-12(10)17(20)21)13(18)16-11(6-7-23-3)14(19)22-2/h4-5,8,11,15H,6-7H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 341.39 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 9432010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).