(2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid

C16H21NO3 — CID 28778724

IUPAC(2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid
SMILESO=C(CC1CCCCC1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO3/c18-14(11-12-7-3-1-4-8-12)17-15(16(19)20)13-9-5-2-6-10-13/h2,5-6,9-10,12,15H,1,3-4,7-8,11H2,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeySGMXHAKGVGWLMV-HNNXBMFYSA-N
MW275.35 g/mol
LogP2.90
Rot. Bonds5

About (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid

(2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid (PubChem CID 28778724) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid
PubChem CID28778724
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid
SMILESO=C(CC1CCCCC1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO3/c18-14(11-12-7-3-1-4-8-12)17-15(16(19)20)13-9-5-2-6-10-13/h2,5-6,9-10,12,15H,1,3-4,7-8,11H2,(H,17,18)(H,19,20)/t15-/m0/s1
InChIKeySGMXHAKGVGWLMV-HNNXBMFYSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid (CID 28778724) is (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid is O=C(CC1CCCCC1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid?
The InChIKey is SGMXHAKGVGWLMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-14(11-12-7-3-1-4-8-12)17-15(16(19)20)13-9-5-2-6-10-13/h2,5-6,9-10,12,15H,1,3-4,7-8,11H2,(H,17,18)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid?
(2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid has a molecular weight of 275.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclohexylacetyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 28778724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).