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

C13H19N3O3 — CID 70353770

IUPAC(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
SMILESNc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H19N3O3/c14-10-6-4-9(5-7-10)12(17)16-8-2-1-3-11(15)13(18)19/h4-7,11H,1-3,8,14-15H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyVYBHJWVNKSPMQT-NSHDSACASA-N
MW265.31 g/mol
LogP0.58
Rot. Bonds7

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

(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid (PubChem CID 70353770) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
PubChem CID70353770
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
SMILESNc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H19N3O3/c14-10-6-4-9(5-7-10)12(17)16-8-2-1-3-11(15)13(18)19/h4-7,11H,1-3,8,14-15H2,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyVYBHJWVNKSPMQT-NSHDSACASA-N
XLogP0.58
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-6-[(4-ethenylbenzoyl)amino]hexanoic acid
CID 102361708
4-amino-N-(6-methylheptyl)benzamide
CID 22753103
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
(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
2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate
CID 155319443
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
(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
4-amino-N-(3-methylsulfanylpropyl)benzamide
CID 63981762
2-amino-4-[[2-[2-[(3,4-diaminobenzoyl)amino]ethylamino]-2-oxoethyl]amino]butanoic acid
CID 163467849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid (CID 70353770) is (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid is Nc1ccc(C(=O)NCCCC[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid?
The InChIKey is VYBHJWVNKSPMQT-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O3/c14-10-6-4-9(5-7-10)12(17)16-8-2-1-3-11(15)13(18)19/h4-7,11H,1-3,8,14-15H2,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid?
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 70353770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).