(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid

C19H29NO2 — CID 122037642

IUPAC(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid
SMILESCC(CCC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H29NO2/c1-15(12-13-16-8-4-2-5-9-16)20-18(19(21)22)14-17-10-6-3-7-11-17/h3,6-7,10-11,15-16,18,20H,2,4-5,8-9,12-14H2,1H3,(H,21,22)/t15?,18-/m0/s1
InChIKeyKHJPYMQQUCIFKD-PKHIMPSTSA-N
MW303.45 g/mol
LogP4.02
Rot. Bonds8

About (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid

(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid (PubChem CID 122037642) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid
PubChem CID122037642
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid
SMILESCC(CCC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C19H29NO2/c1-15(12-13-16-8-4-2-5-9-16)20-18(19(21)22)14-17-10-6-3-7-11-17/h3,6-7,10-11,15-16,18,20H,2,4-5,8-9,12-14H2,1H3,(H,21,22)/t15?,18-/m0/s1
InChIKeyKHJPYMQQUCIFKD-PKHIMPSTSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(1-cyclopentylpropan-2-ylamino)-3-phenylpropanoic acid
CID 122037865
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
(2R)-2-(cyclohexylsulfonylamino)-3-phenylpropanoic acid
CID 104901982
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid
CID 122031433
(2S)-2-amino-N-(2-cyclohexylethyl)-3-phenylpropanamide
CID 61178134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid (CID 122037642) is (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid is CC(CCC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid?
The InChIKey is KHJPYMQQUCIFKD-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H29NO2/c1-15(12-13-16-8-4-2-5-9-16)20-18(19(21)22)14-17-10-6-3-7-11-17/h3,6-7,10-11,15-16,18,20H,2,4-5,8-9,12-14H2,1H3,(H,21,22)/t15?,18-/m0/s1.
What are the key properties of (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid?
(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid has a molecular weight of 303.45 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 122037642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).