2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

C14H19ClN2O4 — CID 117115210

IUPAC2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(CC(N)C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11-7-8(4-5-9(11)15)6-10(16)12(18)19/h4-5,7,10H,6,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKQHUVPOBHOBMNF-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.64
Rot. Bonds4

About 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid

2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (PubChem CID 117115210) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
PubChem CID117115210
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(CC(N)C(=O)O)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11-7-8(4-5-9(11)15)6-10(16)12(18)19/h4-5,7,10H,6,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyKQHUVPOBHOBMNF-UHFFFAOYSA-N
XLogP2.64
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-chloro-5-(2-hydroxypropyl)phenyl]carbamate
CID 117114508
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
2-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]phenyl]propanoic acid
CID 154779860
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 67067542
(2R)-2-[(3,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 91666109
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
(2R)-2-amino-3-(3-borono-4-chlorophenyl)propanoic acid
CID 167431310
tert-butyl N-[2-chloro-5-(methylcarbamoyl)phenyl]carbamate
CID 65142598
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid (CID 117115210) is 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is CC(C)(C)OC(=O)Nc1cc(CC(N)C(=O)O)ccc1Cl.
What is the InChIKey of 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
The InChIKey is KQHUVPOBHOBMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)21-13(20)17-11-7-8(4-5-9(11)15)6-10(16)12(18)19/h4-5,7,10H,6,16H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid?
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid is sourced from PubChem (CID 117115210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).