2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H18ClNO4 — CID 53445020

IUPAC2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-5-4-6-9(15)7-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)
InChIKeyONDWRNRFVQUPIA-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.38
Rot. Bonds4

About 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 53445020) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID53445020
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(C(=O)O)C(N)c1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-5-4-6-9(15)7-8/h4-7,10-11H,16H2,1-3H3,(H,17,18)
InChIKeyONDWRNRFVQUPIA-UHFFFAOYSA-N
XLogP2.38
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[amino-(3-cyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57364503
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
(2R)-2-[amino-(4-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363280
tert-butyl N-[1-amino-1-(3-chlorophenyl)propan-2-ylidene]carbamate
CID 123574369
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
(2R)-2-[amino(naphthalen-1-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57350241
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 156758993

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 53445020) is 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(C(=O)O)C(N)c1cccc(Cl)c1.
What is the InChIKey of 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is ONDWRNRFVQUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-14(2,3)20-13(19)10(12(17)18)11(16)8-5-4-6-9(15)7-8/h4-7,10-11H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 53445020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).