(2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid

C20H21N3O7 — CID 91398171

IUPAC(2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)[C@@H](c1ccccc1)N(C=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-20(2,3)17(19(25)26)18(13-7-5-4-6-8-13)21(12-24)14-9-15(22(27)28)11-16(10-14)23(29)30/h4-12,17-18H,1-3H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyAAHCLDWTPMHVCQ-ZWKOTPCHSA-N
MW415.40 g/mol
LogP3.95
Rot. Bonds8

About (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid

(2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid (PubChem CID 91398171) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid
PubChem CID91398171
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name(2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](C(=O)O)[C@@H](c1ccccc1)N(C=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O7/c1-20(2,3)17(19(25)26)18(13-7-5-4-6-8-13)21(12-24)14-9-15(22(27)28)11-16(10-14)23(29)30/h4-12,17-18H,1-3H3,(H,25,26)/t17-,18+/m0/s1
InChIKeyAAHCLDWTPMHVCQ-ZWKOTPCHSA-N
XLogP3.95
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid (CID 91398171) is (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](C(=O)O)[C@@H](c1ccccc1)N(C=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid?
The InChIKey is AAHCLDWTPMHVCQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-20(2,3)17(19(25)26)18(13-7-5-4-6-8-13)21(12-24)14-9-15(22(27)28)11-16(10-14)23(29)30/h4-12,17-18H,1-3H3,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid?
(2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid has a molecular weight of 415.40 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(N-formyl-3,5-dinitroanilino)-phenylmethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 91398171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).