(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid

C15H20N2O3 — CID 102361708

IUPAC(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
SMILESC=Cc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-2-11-6-8-12(9-7-11)14(18)17-10-4-3-5-13(16)15(19)20/h2,6-9,13H,1,3-5,10,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyMYPSSNNUMOZTPZ-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.64
Rot. Bonds8

About (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid

(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid (PubChem CID 102361708) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
PubChem CID102361708
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
SMILESC=Cc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-2-11-6-8-12(9-7-11)14(18)17-10-4-3-5-13(16)15(19)20/h2,6-9,13H,1,3-5,10,16H2,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeyMYPSSNNUMOZTPZ-ZDUSSCGKSA-N
XLogP1.64
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
CID 11641210
(2S)-2-amino-6-[[4-[dimethylamino(fluoro)phosphoryl]oxybenzoyl]amino]hexanoic acid
CID 177135902
(2R)-2-amino-6-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 67015249
[4-[[(5R)-5-amino-6-(hex-5-enylamino)-6-oxohexyl]carbamoyl]phenyl]methylazanide;rubidium(1+)
CID 171639673
(2S)-2-amino-6-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
CID 126611502
(2S)-2-amino-6-[[3-(1-hydroxyethenyl)-5-(20-hydroxyhenicos-20-enoylamino)benzoyl]amino]hexanoic acid
CID 118327222
(2S)-2-amino-6-(cyclooctatetraenecarbonylamino)hexanoic acid
CID 161082812
N-(5-amino-6-oxoheptyl)-4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzamide
CID 118351632
(2S)-2-amino-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 18391586
(2S)-2-[[(2R)-2-amino-6-[(4-methoxybenzoyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 10091120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid (CID 102361708) is (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid is C=Cc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid?
The InChIKey is MYPSSNNUMOZTPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-11-6-8-12(9-7-11)14(18)17-10-4-3-5-13(16)15(19)20/h2,6-9,13H,1,3-5,10,16H2,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid?
(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 102361708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).