(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid

C15H21ClN2O3 — CID 61417413

IUPAC(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)12(13(19)20)17-14(21)18(4)9-10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,17,21)(H,19,20)/t12-/m1/s1
InChIKeyCSKZJTLILNWORK-GFCCVEGCSA-N
MW312.80 g/mol
LogP2.98
Rot. Bonds4

About (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61417413) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61417413
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)12(13(19)20)17-14(21)18(4)9-10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,17,21)(H,19,20)/t12-/m1/s1
InChIKeyCSKZJTLILNWORK-GFCCVEGCSA-N
XLogP2.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 61417460
(2R)-4-amino-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826598
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
4-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027344
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3-cyclohexylpropanoic acid
CID 156884066
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302188
3-methyl-2-[[methyl-[(3-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 61411634
3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 61439818
1-[(3-chlorophenyl)methyl]-3,3-diethyl-1-methylurea
CID 115618548
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
(2R)-2-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 79012263
3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid (CID 61417413) is (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid is CN(Cc1cccc(Cl)c1)C(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is CSKZJTLILNWORK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(2,3)12(13(19)20)17-14(21)18(4)9-10-6-5-7-11(16)8-10/h5-8,12H,9H2,1-4H3,(H,17,21)(H,19,20)/t12-/m1/s1.
What are the key properties of (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 312.80 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61417413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).