(3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid

C22H21NO3 — CID 46884013

IUPAC(3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid
SMILESCc1cccc(C[C@H](CC(=O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C22H21NO3/c1-15-5-4-6-16(11-15)12-20(14-21(24)25)23-22(26)19-10-9-17-7-2-3-8-18(17)13-19/h2-11,13,20H,12,14H2,1H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKeyLDUFWTJAUGDLSR-HXUWFJFHSA-N
MW347.41 g/mol
LogP3.96
Rot. Bonds6

About (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid

(3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid (PubChem CID 46884013) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid
PubChem CID46884013
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid
SMILESCc1cccc(C[C@H](CC(=O)O)NC(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C22H21NO3/c1-15-5-4-6-16(11-15)12-20(14-21(24)25)23-22(26)19-10-9-17-7-2-3-8-18(17)13-19/h2-11,13,20H,12,14H2,1H3,(H,23,26)(H,24,25)/t20-/m1/s1
InChIKeyLDUFWTJAUGDLSR-HXUWFJFHSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid?
The IUPAC name of (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid (CID 46884013) is (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid.
What is the SMILES notation for (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid?
The canonical SMILES for (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid is Cc1cccc(C[C@H](CC(=O)O)NC(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid?
The InChIKey is LDUFWTJAUGDLSR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21NO3/c1-15-5-4-6-16(11-15)12-20(14-21(24)25)23-22(26)19-10-9-17-7-2-3-8-18(17)13-19/h2-11,13,20H,12,14H2,1H3,(H,23,26)(H,24,25)/t20-/m1/s1.
What are the key properties of (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid?
(3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid has a molecular weight of 347.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3-methylphenyl)-3-(naphthalene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 46884013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).