methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate

C15H20BrNO3S — CID 9290283

IUPACmethyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)CSc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H20BrNO3S/c1-4-10(2)14(15(19)20-3)17-13(18)9-21-12-7-5-11(16)6-8-12/h5-8,10,14H,4,9H2,1-3H3,(H,17,18)/t10-,14-/m1/s1
InChIKeyXDFCUUCHCKVXEK-QMTHXVAHSA-N
MW374.30 g/mol
LogP3.25
Rot. Bonds7

About methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate

methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate (PubChem CID 9290283) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
PubChem CID9290283
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Namemethyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)CSc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H20BrNO3S/c1-4-10(2)14(15(19)20-3)17-13(18)9-21-12-7-5-11(16)6-8-12/h5-8,10,14H,4,9H2,1-3H3,(H,17,18)/t10-,14-/m1/s1
InChIKeyXDFCUUCHCKVXEK-QMTHXVAHSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[2-(4-hydroxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 61031463
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
methyl (2S)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-hydroxypropanoate
CID 9277750
2-(4-bromophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390377
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 8707507
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
methyl (2R,3S)-3-methyl-2-[(2-pyridin-2-ylsulfanylacetyl)amino]pentanoate
CID 9347438
methyl (2R,3R)-3-methyl-2-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]pentanoate
CID 9288743
methyl (2S,3S)-2-[[2-[3-(4-chlorophenyl)sulfanylpropanoyloxy]acetyl]amino]-3-methylpentanoate
CID 8578355

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate (CID 9290283) is methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)CSc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate?
The InChIKey is XDFCUUCHCKVXEK-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-4-10(2)14(15(19)20-3)17-13(18)9-21-12-7-5-11(16)6-8-12/h5-8,10,14H,4,9H2,1-3H3,(H,17,18)/t10-,14-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate?
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate has a molecular weight of 374.30 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 9290283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).