(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid

C21H27NO2 — CID 167496389

IUPAC(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NC(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C21H27NO2/c1-21(2,3)15-14-18(20(23)24)22-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,22H,14-15H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyLPCBVVPXHSOPAQ-SFHVURJKSA-N
MW325.45 g/mol
LogP4.65
Rot. Bonds7

About (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid

(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid (PubChem CID 167496389) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid
PubChem CID167496389
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC[C@H](NC(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C21H27NO2/c1-21(2,3)15-14-18(20(23)24)22-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,22H,14-15H2,1-3H3,(H,23,24)/t18-/m0/s1
InChIKeyLPCBVVPXHSOPAQ-SFHVURJKSA-N
XLogP4.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzhydrylamino)pentanoic acid
CID 65055273
2-(benzhydrylamino)-3-sulfanylpropanoic acid
CID 139416147
tert-butyl (2S)-5-amino-2-(benzhydrylamino)pentanoate
CID 11772629
2-[[furan-2-yl(phenyl)methyl]amino]pentanoic acid
CID 65055569
5,5-dimethyl-2-phenylhexan-1-ol
CID 66060280
2-(3,3-dimethylbutylamino)-2-phenylacetic acid
CID 62108848
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
2-[(3-carboxy-3-phenylpropyl)amino]-4,4-dimethylpentanoic acid
CID 70072802
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485
ethyl (2S)-2-(benzhydrylamino)butanoate
CID 102386822
2-[1-(2-methoxy-4-pyridinyl)ethylamino]-5,5-dimethylhexanoic acid;hydrochloride
CID 175558869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid (CID 167496389) is (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid is CC(C)(C)CC[C@H](NC(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid?
The InChIKey is LPCBVVPXHSOPAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO2/c1-21(2,3)15-14-18(20(23)24)22-19(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18-19,22H,14-15H2,1-3H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid?
(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid has a molecular weight of 325.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 167496389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).