(2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid

C14H18ClNO5 — CID 20748961

IUPAC(2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc([C@H](CO)C(=O)O)c1Cl
InChIInChI=1S/C14H18ClNO5/c1-14(2,3)21-13(20)16-10-6-4-5-8(11(10)15)9(7-17)12(18)19/h4-6,9,17H,7H2,1-3H3,(H,16,20)(H,18,19)/t9-/m0/s1
InChIKeyYQRYSKSQAUKLJH-VIFPVBQESA-N
MW315.75 g/mol
LogP2.85
Rot. Bonds4

About (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid

(2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid (PubChem CID 20748961) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid
PubChem CID20748961
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name(2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc([C@H](CO)C(=O)O)c1Cl
InChIInChI=1S/C14H18ClNO5/c1-14(2,3)21-13(20)16-10-6-4-5-8(11(10)15)9(7-17)12(18)19/h4-6,9,17H,7H2,1-3H3,(H,16,20)(H,18,19)/t9-/m0/s1
InChIKeyYQRYSKSQAUKLJH-VIFPVBQESA-N
XLogP2.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 2757209
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-[2-[bromo(hydroxy)methyl]phenyl]carbamate
CID 172603488
tert-butyl N-[2-(1-aminopropan-2-yl)phenyl]carbamate
CID 84707260
tert-butyl N-[2-(hydroxymethyl)-3-methylphenyl]carbamate
CID 14368463
tert-butyl N-[2-[(2S)-1-phenylbutan-2-yl]phenyl]carbamate
CID 134997675
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamate
CID 22279063
tert-butyl N-[2-(2-oxo-1,2-diphenylethyl)phenyl]carbamate
CID 165343205
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
tert-butyl N-[2-(2-methylpropylamino)phenyl]carbamate
CID 102449138

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid (CID 20748961) is (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid is CC(C)(C)OC(=O)Nc1cccc([C@H](CO)C(=O)O)c1Cl.
What is the InChIKey of (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid?
The InChIKey is YQRYSKSQAUKLJH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-14(2,3)21-13(20)16-10-6-4-5-8(11(10)15)9(7-17)12(18)19/h4-6,9,17H,7H2,1-3H3,(H,16,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid?
(2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid has a molecular weight of 315.75 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 20748961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).