methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C15H19Cl2NO4 — CID 167527436

IUPACmethyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@](C)(CCC(Cl)Cl)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H19Cl2NO4/c1-15(13(19)21-2,9-8-12(16)17)18-14(20)22-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyBPMPDFFGLPKEIZ-HNNXBMFYSA-N
MW348.23 g/mol
LogP3.43
Rot. Bonds7

About methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate

methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 167527436) has the molecular formula C15H19Cl2NO4 and a molecular weight of 348.23 g/mol. Its IUPAC name is methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID167527436
Molecular FormulaC15H19Cl2NO4
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC Namemethyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@](C)(CCC(Cl)Cl)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H19Cl2NO4/c1-15(13(19)21-2,9-8-12(16)17)18-14(20)22-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyBPMPDFFGLPKEIZ-HNNXBMFYSA-N
XLogP3.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
methyl 2-hydroxy-3-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 101462496
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
methyl 2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 100978063
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10742920

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 167527436) is methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@](C)(CCC(Cl)Cl)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is BPMPDFFGLPKEIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19Cl2NO4/c1-15(13(19)21-2,9-8-12(16)17)18-14(20)22-10-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 348.23 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5,5-dichloro-2-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 167527436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).