(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid

C19H27Cl2NO3 — CID 158191606

IUPAC(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid
SMILESN[C@@H](CCC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C19H27Cl2NO3/c20-12-10-16(11-13-21)15-6-4-14(5-7-15)2-1-3-17(23)8-9-18(22)19(24)25/h4-7,16,18H,1-3,8-13,22H2,(H,24,25)/t18-/m0/s1
InChIKeyFZVASVLGGLQTDO-SFHVURJKSA-N
MW388.34 g/mol
LogP4.11
Rot. Bonds13

About (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid

(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid (PubChem CID 158191606) has the molecular formula C19H27Cl2NO3 and a molecular weight of 388.34 g/mol. Its IUPAC name is (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid
PubChem CID158191606
Molecular FormulaC19H27Cl2NO3
Molecular Weight388.34 g/mol
Exact Mass387.14
IUPAC Name(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid
SMILESN[C@@H](CCC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C19H27Cl2NO3/c20-12-10-16(11-13-21)15-6-4-14(5-7-15)2-1-3-17(23)8-9-18(22)19(24)25/h4-7,16,18H,1-3,8-13,22H2,(H,24,25)/t18-/m0/s1
InChIKeyFZVASVLGGLQTDO-SFHVURJKSA-N
XLogP4.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid
CID 159354089
2-amino-5-(4-bromophenyl)pentanoic acid
CID 83664406
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
2-amino-7-phenylheptanoic acid
CID 85132413
(2R)-2-amino-7-(4-methylphenyl)heptanoic acid
CID 155670069
2-amino-5-(4-ethylsulfanylphenyl)pentanoic acid
CID 115005516
11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid;11-[4-(1,5-dichloropentan-3-yl)phenyl]-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-8-oxoundecanoic acid
CID 157147505
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
(2S)-2-amino-4-chlorobutanoic acid;hydrochloride
CID 87716016
(2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid
CID 159354090
2-amino-4-(4-butan-2-ylphenyl)butanoic acid
CID 112511842
4-[4-(1,5-dichloropentan-3-yl)phenyl]-N-[1-(ethylamino)-5-oxoheptan-4-yl]butanamide
CID 89147243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid?
The IUPAC name of (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid (CID 158191606) is (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid.
What is the SMILES notation for (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid?
The canonical SMILES for (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid is N[C@@H](CCC(=O)CCCc1ccc(C(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid?
The InChIKey is FZVASVLGGLQTDO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27Cl2NO3/c20-12-10-16(11-13-21)15-6-4-14(5-7-15)2-1-3-17(23)8-9-18(22)19(24)25/h4-7,16,18H,1-3,8-13,22H2,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid?
(2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid has a molecular weight of 388.34 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-8-[4-(1,5-dichloropentan-3-yl)phenyl]-5-oxooctanoic acid is sourced from PubChem (CID 158191606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).