methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate

C9H17NO4 — CID 14036587

IUPACmethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
SMILESCOC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C9H17NO4/c1-6(2)5-7(8(11)13-3)10-9(12)14-4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1
InChIKeyPRTMBLSLGXIFOD-ZETCQYMHSA-N
MW203.24 g/mol
LogP0.93
Rot. Bonds4

About methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate

methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate (PubChem CID 14036587) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
PubChem CID14036587
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namemethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
SMILESCOC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C9H17NO4/c1-6(2)5-7(8(11)13-3)10-9(12)14-4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1
InChIKeyPRTMBLSLGXIFOD-ZETCQYMHSA-N
XLogP0.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-methyl-2-(propan-2-yloxycarbonylamino)pentanoate
CID 14463277
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
methyl N-(5-methyl-2-oxohexan-3-yl)carbamate
CID 76748029
methyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 47407232
4-methylpentyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423220
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl N-(1-bromo-5-methyl-2-oxohexan-3-yl)carbamate
CID 104700674
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate (CID 14036587) is methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate is COC(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate?
The InChIKey is PRTMBLSLGXIFOD-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(2)5-7(8(11)13-3)10-9(12)14-4/h6-7H,5H2,1-4H3,(H,10,12)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate?
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate has a molecular weight of 203.24 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 14036587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).