(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid

C19H25N5O3 — CID 69111265

IUPAC(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
SMILESNCCCC[C@H](NCc1ccc(NC(=O)Nc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C19H25N5O3/c20-10-2-1-3-17(18(25)26)22-13-14-4-6-15(7-5-14)23-19(27)24-16-8-11-21-12-9-16/h4-9,11-12,17,22H,1-3,10,13,20H2,(H,25,26)(H2,21,23,24,27)/t17-/m0/s1
InChIKeyVODXUEMLAQRVNI-KRWDZBQOSA-N
MW371.44 g/mol
LogP2.40
Rot. Bonds10

About (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid

(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid (PubChem CID 69111265) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
PubChem CID69111265
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
SMILESNCCCC[C@H](NCc1ccc(NC(=O)Nc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C19H25N5O3/c20-10-2-1-3-17(18(25)26)22-13-14-4-6-15(7-5-14)23-19(27)24-16-8-11-21-12-9-16/h4-9,11-12,17,22H,1-3,10,13,20H2,(H,25,26)(H2,21,23,24,27)/t17-/m0/s1
InChIKeyVODXUEMLAQRVNI-KRWDZBQOSA-N
XLogP2.40
TPSA129.37 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic 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

2-(pyridin-4-ylmethylamino)hexanoic acid
CID 103236246
acetyl chloride;6-amino-2-(benzylamino)hexanoic acid
CID 174530282
6-amino-2-[(2-hydroxyphenyl)methylamino]hexanoic acid
CID 85204947
(2R)-6-amino-N-[4-[bis[4-[[(2R)-6-amino-2-[(2-pyridin-4-ylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-2-[(2-pyridin-4-ylacetyl)amino]hexanamide
CID 87971224
1-(2-aminoethyl)-3-pyridin-4-ylurea
CID 82503728
(2R)-4-phenyl-2-(pyridin-4-ylcarbamoylamino)butanoic acid
CID 146096385
2-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid
CID 143713573
(2S)-6-amino-2-[(3,4-dichlorophenyl)methylcarbamoylamino]hexanoic acid
CID 69109772
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
6-amino-2-[[4-[(3,5-difluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 69109748
2-(benzylamino)nonanoic acid
CID 54889620

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid (CID 69111265) is (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid is NCCCC[C@H](NCc1ccc(NC(=O)Nc2ccncc2)cc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid?
The InChIKey is VODXUEMLAQRVNI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N5O3/c20-10-2-1-3-17(18(25)26)22-13-14-4-6-15(7-5-14)23-19(27)24-16-8-11-21-12-9-16/h4-9,11-12,17,22H,1-3,10,13,20H2,(H,25,26)(H2,21,23,24,27)/t17-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid?
(2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.40, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[4-(pyridin-4-ylcarbamoylamino)phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 69111265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).