2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid

C14H19ClN2O4 — CID 107622487

IUPAC2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCOc1cc(NC(=O)NCC(C(=O)O)C(C)C)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-8(2)10(13(18)19)7-16-14(20)17-9-4-5-11(15)12(6-9)21-3/h4-6,8,10H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyDOIMAZURQSOKQF-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.83
Rot. Bonds6

About 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid

2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid (PubChem CID 107622487) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
PubChem CID107622487
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
SMILESCOc1cc(NC(=O)NCC(C(=O)O)C(C)C)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-8(2)10(13(18)19)7-16-14(20)17-9-4-5-11(15)12(6-9)21-3/h4-6,8,10H,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyDOIMAZURQSOKQF-UHFFFAOYSA-N
XLogP2.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107622421
2-[[(2,5-dichlorophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219401
2-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219817
2-[[[3-(methoxymethyl)phenyl]carbamoylamino]methyl]-3-methylbutanoic acid
CID 65220954
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829616
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
2-[[(3-iodophenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65219781
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
3-[(4-methoxy-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62669032
1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916216
1-(3,4-dimethoxyphenyl)-3-[(2S)-2-phenylpropyl]urea
CID 51944503

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid (CID 107622487) is 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid is COc1cc(NC(=O)NCC(C(=O)O)C(C)C)ccc1Cl.
What is the InChIKey of 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
The InChIKey is DOIMAZURQSOKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-8(2)10(13(18)19)7-16-14(20)17-9-4-5-11(15)12(6-9)21-3/h4-6,8,10H,7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid?
2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 107622487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).