(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid

C17H23NO3 — CID 107175933

IUPAC(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid
SMILESCC1(C)CCCCC1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2)11-7-6-10-13(17)15(19)18-14(16(20)21)12-8-4-3-5-9-12/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3,(H,18,19)(H,20,21)/t13?,14-/m0/s1
InChIKeyUCHQOVNTHQOZAE-KZUDCZAMSA-N
MW289.37 g/mol
LogP3.14
Rot. Bonds4

About (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid

(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid (PubChem CID 107175933) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid
PubChem CID107175933
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid
SMILESCC1(C)CCCCC1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(2)11-7-6-10-13(17)15(19)18-14(16(20)21)12-8-4-3-5-9-12/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3,(H,18,19)(H,20,21)/t13?,14-/m0/s1
InChIKeyUCHQOVNTHQOZAE-KZUDCZAMSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Nateglinide
CID 5311309
N-Acetyl-L-phenylalanine
CID 74839
L-Phenylalanyl-L-phenylalanine
CID 6993090
Afalanine
CID 2000
Leu-phe
CID 6992310
Val-Phe
CID 6993120
Phenylacetyl-L-phenylalanine
CID 47579
ent-Nateglinide
CID 60026
2-{[4-(Methylethyl)cyclohexyl]carbonylamino}-3-phenylpropanoic acid
CID 4443
Benzoyl-L-phenylalanine
CID 97370
N-oleoyl phenylalanine
CID 52922059
Isoleucylphenylalanine
CID 435728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid (CID 107175933) is (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid is CC1(C)CCCCC1C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid?
The InChIKey is UCHQOVNTHQOZAE-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)11-7-6-10-13(17)15(19)18-14(16(20)21)12-8-4-3-5-9-12/h3-5,8-9,13-14H,6-7,10-11H2,1-2H3,(H,18,19)(H,20,21)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid?
(2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid has a molecular weight of 289.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2-dimethylcyclohexanecarbonyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 107175933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).