1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid

C15H20N2O3 — CID 103930629

IUPAC1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H20N2O3/c1-9(2)12(16)13(18)17-11-5-3-10(4-6-11)15(7-8-15)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyPAYBTCSMXBLZES-LBPRGKRZSA-N
MW276.34 g/mol
LogP1.72
Rot. Bonds5

About 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 103930629) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID103930629
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1
InChIInChI=1S/C15H20N2O3/c1-9(2)12(16)13(18)17-11-5-3-10(4-6-11)15(7-8-15)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyPAYBTCSMXBLZES-LBPRGKRZSA-N
XLogP1.72
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-(2,3-dimethylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912872
1-[4-(2-methylbutanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557931
2-amino-3-methyl-N-phenylbutanamide;hydrochloride
CID 53409039
1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913984
2-amino-N-(4-chlorophenyl)-3-methylbutanamide
CID 18994324
5-[[(2R)-2-amino-3-methylbutanoyl]amino]-2-hydroxybenzoic acid
CID 79012462
1-[4-(ethoxycarbonylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557944
5-[(2-amino-3-methylbutanoyl)amino]-2-hydroxybenzoic acid
CID 61159504
1-[4-[3-(propan-2-ylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913942
4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
CID 22690703
(2R)-2-amino-3-methyl-N-naphthalen-2-ylbutanamide
CID 671224
2-amino-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide;hydrochloride
CID 119280468

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid (CID 103930629) is 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid is CC(C)[C@H](N)C(=O)Nc1ccc(C2(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PAYBTCSMXBLZES-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9(2)12(16)13(18)17-11-5-3-10(4-6-11)15(7-8-15)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103930629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).