3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17Cl2NO4 — CID 22608673

IUPAC3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-9(15)6-10(16)5-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyNMXNAYGOUOQUPC-UHFFFAOYSA-N
MW334.20 g/mol
LogP4.03
Rot. Bonds4

About 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 22608673) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID22608673
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-9(15)6-10(16)5-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyNMXNAYGOUOQUPC-UHFFFAOYSA-N
XLogP4.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl 2,2-dimethylpropanoate
CID 22608546
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
(3R)-3-(4-chlorothiophen-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79427511
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
1,3-dichloro-5-methylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154809611
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
(3R)-3-(4-methoxy-3-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103667597
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 22608673) is 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is NMXNAYGOUOQUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c1-14(2,3)21-13(20)17-11(7-12(18)19)8-4-9(15)6-10(16)5-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 334.20 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 22608673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).