methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate

C16H22N4O7 — CID 10452475

IUPACmethyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C16H22N4O7/c1-4-10(2)15(16(22)27-3)18-14(21)7-8-17-12-6-5-11(19(23)24)9-13(12)20(25)26/h5-6,9-10,15,17H,4,7-8H2,1-3H3,(H,18,21)/t10-,15?/m0/s1
InChIKeyXDNGCGCBDUDONY-MYHCZTBNSA-N
MW382.37 g/mol
LogP2.01
Rot. Bonds10

About methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate

methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate (PubChem CID 10452475) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
PubChem CID10452475
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Namemethyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
SMILESCC[C@H](C)C(NC(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C16H22N4O7/c1-4-10(2)15(16(22)27-3)18-14(21)7-8-17-12-6-5-11(19(23)24)9-13(12)20(25)26/h5-6,9-10,15,17H,4,7-8H2,1-3H3,(H,18,21)/t10-,15?/m0/s1
InChIKeyXDNGCGCBDUDONY-MYHCZTBNSA-N
XLogP2.01
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(2S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylbutanamide
CID 10428137
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
3-(2-acetyl-4-nitroanilino)-N-propan-2-ylpropanamide
CID 119052262
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 8808546
methyl 3-methyl-2-[[2-[(4-nitrophenyl)sulfonylamino]acetyl]amino]pentanoate
CID 155270917
prop-2-enyl (2S)-2-[6-(2,4-dinitroanilino)hexanoylamino]-3-hydroxypropanoate
CID 88884668
4-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-3-nitrobenzenesulfonic acid
CID 122421982
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
2-[[2-(2,4-dinitroanilino)-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 165150338

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate (CID 10452475) is methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate is CC[C@H](C)C(NC(=O)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate?
The InChIKey is XDNGCGCBDUDONY-MYHCZTBNSA-N. The full InChI is InChI=1S/C16H22N4O7/c1-4-10(2)15(16(22)27-3)18-14(21)7-8-17-12-6-5-11(19(23)24)9-13(12)20(25)26/h5-6,9-10,15,17H,4,7-8H2,1-3H3,(H,18,21)/t10-,15?/m0/s1.
What are the key properties of methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate?
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate has a molecular weight of 382.37 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate is sourced from PubChem (CID 10452475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).