(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid

C18H27NO6S — CID 54057924

IUPAC(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@H](CN(C)S(C)(=O)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO6S/c1-13(2)10-15(17(20)21)16(11-19(3)26(4,23)24)18(22)25-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyLXOQWLSLFAQCQE-CVEARBPZSA-N
MW385.48 g/mol
LogP1.98
Rot. Bonds10

About (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid

(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid (PubChem CID 54057924) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
PubChem CID54057924
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)[C@H](CN(C)S(C)(=O)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO6S/c1-13(2)10-15(17(20)21)16(11-19(3)26(4,23)24)18(22)25-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,20,21)/t15-,16+/m1/s1
InChIKeyLXOQWLSLFAQCQE-CVEARBPZSA-N
XLogP1.98
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R,3R)-3-acetyl-5-methyl-2-[[methyl(methylsulfonyl)amino]methyl]hexanoate
CID 54307021
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
CID 87875360
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid (CID 54057924) is (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid is CC(C)C[C@@H](C(=O)O)[C@H](CN(C)S(C)(=O)=O)C(=O)OCc1ccccc1.
What is the InChIKey of (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid?
The InChIKey is LXOQWLSLFAQCQE-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-13(2)10-15(17(20)21)16(11-19(3)26(4,23)24)18(22)25-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,20,21)/t15-,16+/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid?
(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid has a molecular weight of 385.48 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid is sourced from PubChem (CID 54057924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).