(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid

C11H12N4O8 — CID 71355743

IUPAC(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
SMILESCC(C)[C@H](Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12N4O8/c1-5(2)9(11(16)17)12-10-7(14(20)21)3-6(13(18)19)4-8(10)15(22)23/h3-5,9,12H,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyMYCVCHKLMYUEAZ-VIFPVBQESA-N
MW328.24 g/mol
LogP1.93
Rot. Bonds7

About (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid

(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid (PubChem CID 71355743) has the molecular formula C11H12N4O8 and a molecular weight of 328.24 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
PubChem CID71355743
Molecular FormulaC11H12N4O8
Molecular Weight328.24 g/mol
Exact Mass328.07
IUPAC Name(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
SMILESCC(C)[C@H](Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12N4O8/c1-5(2)9(11(16)17)12-10-7(14(20)21)3-6(13(18)19)4-8(10)15(22)23/h3-5,9,12H,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyMYCVCHKLMYUEAZ-VIFPVBQESA-N
XLogP1.93
TPSA178.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.93
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-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
3-methyl-2-(4-nitroanilino)butanoic acid
CID 16769246
2-(5-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 65341434
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
(2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoic acid
CID 120964347
(2S)-2-hydroxy-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(2,4,6-trinitroanilino)propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 71354293
2-(4-bromo-5-fluoro-2-nitroanilino)-3-methylbutanoic acid
CID 66112410
(2S)-2-[(3-chloro-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 120964337
2-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid (CID 71355743) is (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid is CC(C)[C@H](Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid?
The InChIKey is MYCVCHKLMYUEAZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N4O8/c1-5(2)9(11(16)17)12-10-7(14(20)21)3-6(13(18)19)4-8(10)15(22)23/h3-5,9,12H,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid?
(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid has a molecular weight of 328.24 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid is sourced from PubChem (CID 71355743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).