(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H19ClN2O5 — CID 67076750

IUPAC(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1c(N)cccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O5/c1-14(2,3)22-13(20)17-10(12(18)19)7-21-11-8(15)5-4-6-9(11)16/h4-6,10H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyJWLWTGADYGBQNQ-JTQLQIEISA-N
MW330.77 g/mol
LogP2.28
Rot. Bonds5

About (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 67076750) has the molecular formula C14H19ClN2O5 and a molecular weight of 330.77 g/mol. Its IUPAC name is (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID67076750
Molecular FormulaC14H19ClN2O5
Molecular Weight330.77 g/mol
Exact Mass330.10
IUPAC Name(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](COc1c(N)cccc1Cl)C(=O)O
InChIInChI=1S/C14H19ClN2O5/c1-14(2,3)22-13(20)17-10(12(18)19)7-21-11-8(15)5-4-6-9(11)16/h4-6,10H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyJWLWTGADYGBQNQ-JTQLQIEISA-N
XLogP2.28
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118862711
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
4-(2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 66996981
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
tert-butyl N-(2-amino-6-chlorophenoxy)carbonylcarbamate
CID 170155819
(2S)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076752
3-(7-amino-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 166609288
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 118862880
4-(3-chloro-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 53403784
3-(4-chloro-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22309410
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 67076750) is (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@H](COc1c(N)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JWLWTGADYGBQNQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19ClN2O5/c1-14(2,3)22-13(20)17-10(12(18)19)7-21-11-8(15)5-4-6-9(11)16/h4-6,10H,7,16H2,1-3H3,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 330.77 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-amino-6-chlorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 67076750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).