(2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid

C17H26ClNO2 — CID 67246584

IUPAC(2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid
SMILESCCCCCN(Cc1ccc(Cl)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H26ClNO2/c1-4-5-6-11-19(16(13(2)3)17(20)21)12-14-7-9-15(18)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyVEUUCQCOFFVIAY-INIZCTEOSA-N
MW311.85 g/mol
LogP4.44
Rot. Bonds9

About (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid

(2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid (PubChem CID 67246584) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid
PubChem CID67246584
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid
SMILESCCCCCN(Cc1ccc(Cl)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H26ClNO2/c1-4-5-6-11-19(16(13(2)3)17(20)21)12-14-7-9-15(18)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyVEUUCQCOFFVIAY-INIZCTEOSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(octyl)amino]-4-methylpentanoic acid
CID 23067239
N-[[4-(ethylaminomethyl)phenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 62462519
(2R)-3-methyl-2-[methyl(undecyl)amino]butanoic acid
CID 154125332
(1R,2R)-1-(4-chlorophenyl)-2-(dioctylamino)propan-1-ol
CID 98129728
2-[(4-chlorophenyl)methyl]tetradecanoic acid
CID 175281665
(2S)-2-[benzyl-[(4-chlorophenyl)carbamoyl]amino]-3-methylbutanoic acid
CID 11792903
bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592
1-(4-chlorophenyl)-2-[methyl(pentyl)amino]propan-1-one
CID 43796020
N-[(4-chlorophenyl)methyl]-N-pentylmorpholine-2-carboxamide
CID 119688888
N-[(4-chlorophenyl)methyl]-N-pentylpyrrolidine-3-carboxamide
CID 119688890
N-[(4-chlorophenyl)methyl]-2-methyl-N-propan-2-ylpropanamide
CID 143072350
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid (CID 67246584) is (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid is CCCCCN(Cc1ccc(Cl)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid?
The InChIKey is VEUUCQCOFFVIAY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-4-5-6-11-19(16(13(2)3)17(20)21)12-14-7-9-15(18)10-8-14/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid?
(2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid has a molecular weight of 311.85 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid is sourced from PubChem (CID 67246584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).