(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid

C17H26N2O3 — CID 141408617

IUPAC(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Nc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C17H26N2O3/c1-5-12(4)15(17(21)22)19-16(20)14(11(2)3)18-13-9-7-6-8-10-13/h6-12,14-15,18H,5H2,1-4H3,(H,19,20)(H,21,22)/t12-,14-,15-/m0/s1
InChIKeyOZLMKLYOXMXIEA-QEJZJMRPSA-N
MW306.41 g/mol
LogP2.74
Rot. Bonds8

About (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 141408617) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID141408617
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](Nc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C17H26N2O3/c1-5-12(4)15(17(21)22)19-16(20)14(11(2)3)18-13-9-7-6-8-10-13/h6-12,14-15,18H,5H2,1-4H3,(H,19,20)(H,21,22)/t12-,14-,15-/m0/s1
InChIKeyOZLMKLYOXMXIEA-QEJZJMRPSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(4-phenyldiazenylanilino)butanoyl]amino]butanoic acid
CID 102595101
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
(2S,3S)-3-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120517451
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
3-methyl-2-[[3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]butanoyl]amino]pentanoic acid
CID 4966783
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid (CID 141408617) is (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](Nc1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is OZLMKLYOXMXIEA-QEJZJMRPSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-12(4)15(17(21)22)19-16(20)14(11(2)3)18-13-9-7-6-8-10-13/h6-12,14-15,18H,5H2,1-4H3,(H,19,20)(H,21,22)/t12-,14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 306.41 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 141408617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).