1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid

C16H20ClNO3 — CID 115449634

IUPAC1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C(C(=O)NCC1(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-10(2)13(11-3-5-12(17)6-4-11)14(19)18-9-16(7-8-16)15(20)21/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRIMJNLQDZUSNPD-UHFFFAOYSA-N
MW309.79 g/mol
LogP3.06
Rot. Bonds6

About 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115449634) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115449634
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)C(C(=O)NCC1(C(=O)O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3/c1-10(2)13(11-3-5-12(17)6-4-11)14(19)18-9-16(7-8-16)15(20)21/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRIMJNLQDZUSNPD-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[2-(4-chlorophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449352
(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
(2S)-4-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-hydroxybutanoic acid
CID 107834611
1-[[[2-(4-chlorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311997
2-(4-chlorophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)-3-methylbutanamide
CID 63294733
3-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methoxypropanoic acid
CID 106107784
2-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3-methylbutanamide
CID 4264169
1-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450630
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 61261712
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 115449634) is 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid is CC(C)C(C(=O)NCC1(C(=O)O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is RIMJNLQDZUSNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-10(2)13(11-3-5-12(17)6-4-11)14(19)18-9-16(7-8-16)15(20)21/h3-6,10,13H,7-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 309.79 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115449634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).