methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate

C9H17NO4 — CID 11367693

IUPACmethyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@@H](O)C(C)C
InChIInChI=1S/C9H17NO4/c1-5(2)8(12)7(9(13)14-4)10-6(3)11/h5,7-8,12H,1-4H3,(H,10,11)/t7-,8-/m0/s1
InChIKeyPWRLPCCEIDTPTQ-YUMQZZPRSA-N
MW203.24 g/mol
LogP-0.32
Rot. Bonds4

About methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate

methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate (PubChem CID 11367693) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate
PubChem CID11367693
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@@H](O)C(C)C
InChIInChI=1S/C9H17NO4/c1-5(2)8(12)7(9(13)14-4)10-6(3)11/h5,7-8,12H,1-4H3,(H,10,11)/t7-,8-/m0/s1
InChIKeyPWRLPCCEIDTPTQ-YUMQZZPRSA-N
XLogP-0.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459
methyl (2R,3R)-2-acetamido-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 15484499
methyl (2R)-2-acetamidopropanoate
CID 6951031
methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate
CID 10848476
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
N-[(1S,2R)-1-dimethoxyphosphoryl-2-hydroxy-3-methylbutyl]acetamide
CID 125471797
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
CID 165095500
methyl 2-(benzhydrylamino)-3-hydroxy-4-methylpentanoate
CID 102339823

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate (CID 11367693) is methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate is COC(=O)[C@@H](NC(C)=O)[C@@H](O)C(C)C.
What is the InChIKey of methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate?
The InChIKey is PWRLPCCEIDTPTQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17NO4/c1-5(2)8(12)7(9(13)14-4)10-6(3)11/h5,7-8,12H,1-4H3,(H,10,11)/t7-,8-/m0/s1.
What are the key properties of methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate?
methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate has a molecular weight of 203.24 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 11367693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).