(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C14H17Cl2NO4 — CID 57361696

IUPAC(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@H](C(=O)O)C(N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)10(12(18)19)11(17)8-5-4-7(15)6-9(8)16/h4-6,10-11H,17H2,1-3H3,(H,18,19)/t10-,11?/m0/s1
InChIKeyQQDOVNARCUVFIM-VUWPPUDQSA-N
MW334.20 g/mol
LogP3.04
Rot. Bonds4

About (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 57361696) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID57361696
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@H](C(=O)O)C(N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)10(12(18)19)11(17)8-5-4-7(15)6-9(8)16/h4-6,10-11H,17H2,1-3H3,(H,18,19)/t10-,11?/m0/s1
InChIKeyQQDOVNARCUVFIM-VUWPPUDQSA-N
XLogP3.04
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.04
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

tert-butyl 2-chloro-2-(2,4-dichlorophenyl)acetate
CID 54191230
2-[amino-(3-chlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445020
(2R)-2-[amino-(2,4-dichlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxy)-3-oxopropanoic acid
CID 57350343
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
(2R,3R)-3-amino-4-(3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 95476134
(2R)-2-[amino(naphthalen-1-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57350241
tert-butyl 2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101468908
tert-butyl N-[1-(2,4-dichlorophenyl)ethylamino]carbamate
CID 107237339
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
(2S)-2-[amino-(2,3-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 57363731
4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-dichlorophenyl)-4-methylpentan-2-yl] (2R)-2-methylbutanedioate
CID 161403303

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 57361696) is (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@H](C(=O)O)C(N)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is QQDOVNARCUVFIM-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)10(12(18)19)11(17)8-5-4-7(15)6-9(8)16/h4-6,10-11H,17H2,1-3H3,(H,18,19)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 334.20 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[amino-(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 57361696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).