methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate

C9H17NO3 — CID 45119456

IUPACmethyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(C)C(=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-6(2)8(11)10(4)7(3)9(12)13-5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyIEMDMVRDOAZCNW-ZETCQYMHSA-N
MW187.24 g/mol
LogP0.66
Rot. Bonds3

About methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate

methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate (PubChem CID 45119456) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate
PubChem CID45119456
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(C)C(=O)C(C)C
InChIInChI=1S/C9H17NO3/c1-6(2)8(11)10(4)7(3)9(12)13-5/h6-7H,1-5H3/t7-/m0/s1
InChIKeyIEMDMVRDOAZCNW-ZETCQYMHSA-N
XLogP0.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 11019600
Sarcosine, N-isobutyryl-, ethyl ester
CID 61597567
Ethyl 2-[acetyl(methyl)amino]-3-methylbutanoate
CID 15446107
methyl N,N-di-isopropyloxamate
CID 11769261
Methyl 2-[acetyl(propan-2-yl)amino]acetate
CID 60766395
Methyl 2-[cyclobutanecarbonyl(propan-2-yl)amino]acetate
CID 60766753
Methyl 2-[2-[methyl(2-methylpropyl)amino]propanoylamino]acetate
CID 75405832
Methyl 2-(2-methylpropanoylamino)propanoate
CID 3651291
Sarcosine, N-isobutyryl-, isobutyl ester
CID 91692123
Sarcosine, N-isobutyryl-, propyl ester
CID 91692126
Sarcosine, N-isobutyryl-, butyl ester
CID 91692180
Glycine, N-methyl-N-(2-methyl-1-oxopropyl)-, methyl ester
CID 43409482

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate (CID 45119456) is methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate is COC(=O)[C@H](C)N(C)C(=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate?
The InChIKey is IEMDMVRDOAZCNW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)8(11)10(4)7(3)9(12)13-5/h6-7H,1-5H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate?
methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate has a molecular weight of 187.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methyl(2-methylpropanoyl)amino]propanoate is sourced from PubChem (CID 45119456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).