chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate

C14H19ClN2O4 — CID 165439573

IUPACchloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)C(=O)OCCl
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(19)17-11(12(18)20-9-15)7-10-5-4-6-16-8-10/h4-6,8,11H,7,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyYGWMNPDMDVGBNQ-NSHDSACASA-N
MW314.77 g/mol
LogP2.26
Rot. Bonds5

About chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate

chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate (PubChem CID 165439573) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namechloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
PubChem CID165439573
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Namechloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)C(=O)OCCl
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(19)17-11(12(18)20-9-15)7-10-5-4-6-16-8-10/h4-6,8,11H,7,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyYGWMNPDMDVGBNQ-NSHDSACASA-N
XLogP2.26
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-pyridin-3-ylpropanoate
CID 59709769
tert-butyl N-[(2R)-1-(2-acetylhydrazinyl)-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 59438753
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;pyridine-3-carboxylic acid
CID 159816732
tert-butyl N-[(2S)-1-[bis(2-methylpropyl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58276939
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrazol-5-yl)propanoate
CID 165439876
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylpropanoate
CID 118368540

Frequently Asked Questions

What is the IUPAC name of chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate?
The IUPAC name of chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate (CID 165439573) is chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate?
The canonical SMILES for chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1cccnc1)C(=O)OCCl.
What is the InChIKey of chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate?
The InChIKey is YGWMNPDMDVGBNQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(19)17-11(12(18)20-9-15)7-10-5-4-6-16-8-10/h4-6,8,11H,7,9H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate?
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate has a molecular weight of 314.77 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 165439573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).