methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate

C9H16ClNO3 — CID 14260838

IUPACmethyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCl
InChIInChI=1S/C9H16ClNO3/c1-6(2)4-7(9(13)14-3)11-8(12)5-10/h6-7H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyBLYRVKKCOPEPFW-ZETCQYMHSA-N
MW221.68 g/mol
LogP0.93
Rot. Bonds5

About methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate

methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate (PubChem CID 14260838) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
PubChem CID14260838
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Namemethyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CCl
InChIInChI=1S/C9H16ClNO3/c1-6(2)4-7(9(13)14-3)11-8(12)5-10/h6-7H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyBLYRVKKCOPEPFW-ZETCQYMHSA-N
XLogP0.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoic acid
CID 2795110
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
methyl 4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoate
CID 43229599
methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
CID 113358137
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263
methyl 2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 19957218
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl (2S)-4-methyl-2-(pent-4-ynoylamino)pentanoate
CID 101422018
2-[(2-chloroacetyl)amino]-N,4-dimethylpentanamide
CID 43695584

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate (CID 14260838) is methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CCl.
What is the InChIKey of methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate?
The InChIKey is BLYRVKKCOPEPFW-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-6(2)4-7(9(13)14-3)11-8(12)5-10/h6-7H,4-5H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate has a molecular weight of 221.68 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 14260838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).