(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C14H19ClN2O4 — CID 107622421

IUPAC(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCOc1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)11(12(18)19)17-13(20)16-8-5-6-9(15)10(7-8)21-4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeySUUZJZWHLMMKBT-NSHDSACASA-N
MW314.77 g/mol
LogP2.97
Rot. Bonds4

About (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 107622421) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID107622421
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCOc1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)11(12(18)19)17-13(20)16-8-5-6-9(15)10(7-8)21-4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeySUUZJZWHLMMKBT-NSHDSACASA-N
XLogP2.97
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928242
2-[[(4-chloro-3-methoxyphenyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 107622487
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829616
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
1-(4-chloro-3-methoxyphenyl)-3-[(1R)-1-pyridin-4-ylethyl]urea
CID 99841259
3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
(2S)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190553
(2R)-2-[(3-fluoro-4-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927550
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61339526
(2R)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927435

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 107622421) is (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is COc1cc(NC(=O)N[C@@H](C(=O)O)C(C)(C)C)ccc1Cl.
What is the InChIKey of (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is SUUZJZWHLMMKBT-NSHDSACASA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)11(12(18)19)17-13(20)16-8-5-6-9(15)10(7-8)21-4/h5-7,11H,1-4H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
(2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 314.77 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chloro-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107622421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).