(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid

C17H25NO2 — CID 120511851

IUPAC(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
SMILESCC1(C)CCC(CN[C@H](C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-17(2)10-8-13(9-11-17)12-18-15(16(19)20)14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyZSEMQIZSRRQWCO-HNNXBMFYSA-N
MW275.39 g/mol
LogP3.62
Rot. Bonds5

About (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid

(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid (PubChem CID 120511851) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
PubChem CID120511851
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
SMILESCC1(C)CCC(CN[C@H](C(=O)O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-17(2)10-8-13(9-11-17)12-18-15(16(19)20)14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyZSEMQIZSRRQWCO-HNNXBMFYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
CID 122038525
2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid
CID 116522706
2-(4-tert-butylphenyl)-2-(cyclopropylmethylamino)acetic acid
CID 54894831
2-(cyclopropylmethylamino)-2-(4-fluorophenyl)acetic acid
CID 61002227
2-[(1-cyclopropylcyclopropyl)methylamino]-2-phenylacetic acid
CID 114096527
2-(2-chlorophenyl)-2-(cyclopropylmethylamino)acetic acid
CID 61002560
2-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)acetic acid
CID 54894927
(2S)-2-(oxan-4-ylmethylamino)-2-phenylacetamide
CID 97315932
2-(cyclopropylmethylamino)-2-thiophen-3-ylacetic acid
CID 61002802
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-2-phenylacetic acid
CID 107164520
ethyl 2-[(3,3-dimethylcyclopentyl)amino]-2-phenylacetate
CID 103882376
methyl 2-phenyl-2-(piperidin-3-ylmethylamino)acetate
CID 80555688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid (CID 120511851) is (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid is CC1(C)CCC(CN[C@H](C(=O)O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid?
The InChIKey is ZSEMQIZSRRQWCO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2)10-8-13(9-11-17)12-18-15(16(19)20)14-6-4-3-5-7-14/h3-7,13,15,18H,8-12H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid?
(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid has a molecular weight of 275.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid is sourced from PubChem (CID 120511851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).