propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate

C15H21ClN2O4 — CID 141006180

IUPACpropan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate
SMILESCC(C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O4/c1-9(2)21-14(19)12(17)8-10-5-6-13(11(16)7-10)22-15(20)18(3)4/h5-7,9,12H,8,17H2,1-4H3/t12-/m0/s1
InChIKeyREWFYSWEDWARDP-LBPRGKRZSA-N
MW328.80 g/mol
LogP2.22
Rot. Bonds5

About propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate

propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate (PubChem CID 141006180) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate
PubChem CID141006180
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namepropan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate
SMILESCC(C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C15H21ClN2O4/c1-9(2)21-14(19)12(17)8-10-5-6-13(11(16)7-10)22-15(20)18(3)4/h5-7,9,12H,8,17H2,1-4H3/t12-/m0/s1
InChIKeyREWFYSWEDWARDP-LBPRGKRZSA-N
XLogP2.22
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium
CID 3593090
[3-chloro-4-(dimethylcarbamoyloxy)phenyl]methyl-dimethylazanium chloride
CID 44659026
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
2-amino-3-(3-chloro-4-methoxyphenyl)-N-methylpropanamide
CID 116850489
[4-[(2S)-2-amino-3-oxo-3-propan-2-yloxypropyl]-2-pentanoyloxyphenyl] pentanoate
CID 85471444
propan-2-yl (2R)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxymethoxy)phenyl]propanoate
CID 170126404
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
propan-2-yl (2S)-3-(4-acetamidophenyl)-2-aminopropanoate;hydrochloride
CID 170693109
(4-tert-butyl-2-chlorophenyl) N,N-dimethylcarbamate
CID 102226653
propan-2-yl (2S)-2-amino-3-(3-fluorophenyl)propanoate
CID 67419664
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
methyl (2S)-2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 67966222

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate?
The IUPAC name of propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate (CID 141006180) is propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate is CC(C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)N(C)C)c(Cl)c1.
What is the InChIKey of propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate?
The InChIKey is REWFYSWEDWARDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-9(2)21-14(19)12(17)8-10-5-6-13(11(16)7-10)22-15(20)18(3)4/h5-7,9,12H,8,17H2,1-4H3/t12-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate?
propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate has a molecular weight of 328.80 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-amino-3-[3-chloro-4-(dimethylcarbamoyloxy)phenyl]propanoate is sourced from PubChem (CID 141006180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).