(2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid

C18H29NO2 — CID 122044675

IUPAC(2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid
SMILESCCCC[C@H](NCC(CC(C)C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H29NO2/c1-4-5-11-17(18(20)21)19-13-16(12-14(2)3)15-9-7-6-8-10-15/h6-10,14,16-17,19H,4-5,11-13H2,1-3H3,(H,20,21)/t16?,17-/m0/s1
InChIKeyKEAHYGHLZXKJJI-DJNXLDHESA-N
MW291.44 g/mol
LogP4.05
Rot. Bonds10

About (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid

(2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid (PubChem CID 122044675) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid
PubChem CID122044675
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid
SMILESCCCC[C@H](NCC(CC(C)C)c1ccccc1)C(=O)O
InChIInChI=1S/C18H29NO2/c1-4-5-11-17(18(20)21)19-13-16(12-14(2)3)15-9-7-6-8-10-15/h6-10,14,16-17,19H,4-5,11-13H2,1-3H3,(H,20,21)/t16?,17-/m0/s1
InChIKeyKEAHYGHLZXKJJI-DJNXLDHESA-N
XLogP4.05
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(benzylamino)hexanoic acid
CID 129366307
2-[2-(4-methoxyphenyl)propylamino]hexanoic acid
CID 122039668
(2R)-3-phenyl-2-(2-phenylbutylamino)propanoic acid
CID 122037987
2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]hexanoic acid
CID 82312954
2-(benzylamino)nonanoic acid
CID 54889620
2-[(2-fluorophenyl)methylamino]hexanoic acid
CID 82364371
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
2-phenyl-N-propan-2-ylundecan-1-amine
CID 65429308
N-(2-phenylhexyl)benzamide
CID 59942443
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
2-(2-methylsulfanylanilino)hexanoic acid
CID 107645239
(2R)-2-(phenacylamino)hexadecanoic acid
CID 153409524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid (CID 122044675) is (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid is CCCC[C@H](NCC(CC(C)C)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid?
The InChIKey is KEAHYGHLZXKJJI-DJNXLDHESA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-5-11-17(18(20)21)19-13-16(12-14(2)3)15-9-7-6-8-10-15/h6-10,14,16-17,19H,4-5,11-13H2,1-3H3,(H,20,21)/t16?,17-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid?
(2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-2-phenylpentyl)amino]hexanoic acid is sourced from PubChem (CID 122044675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).