[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate

C14H22N4O3 — CID 57072331

IUPAC[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate
SMILESNCCC[C@@H](N)C(=O)OC(=O)[C@@H](N)Cc1ccc(N)cc1
InChIInChI=1S/C14H22N4O3/c15-7-1-2-11(17)13(19)21-14(20)12(18)8-9-3-5-10(16)6-4-9/h3-6,11-12H,1-2,7-8,15-18H2/t11-,12+/m1/s1
InChIKeyLOFNBNYHEMNPHF-NEPJUHHUSA-N
MW294.36 g/mol
LogP-0.73
Rot. Bonds7

About [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate

[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate (PubChem CID 57072331) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate
PubChem CID57072331
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate
SMILESNCCC[C@@H](N)C(=O)OC(=O)[C@@H](N)Cc1ccc(N)cc1
InChIInChI=1S/C14H22N4O3/c15-7-1-2-11(17)13(19)21-14(20)12(18)8-9-3-5-10(16)6-4-9/h3-6,11-12H,1-2,7-8,15-18H2/t11-,12+/m1/s1
InChIKeyLOFNBNYHEMNPHF-NEPJUHHUSA-N
XLogP-0.73
TPSA147.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate 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)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl] (2S)-2,5-diaminopentanoate
CID 87525392
(3S)-3-amino-2-benzyl-4-[(2S)-2,6-diaminohexanoyl]oxy-4-oxobutanoic acid
CID 57134683
[(2S)-2-amino-3-(4-chlorophenyl)propanoyl] (2S)-2-amino-4-methylsulfinylbutanoate
CID 90750282
CID 175525029
CID 175525029
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoyl]oxy-3-oxopropyl]phenoxy]-3-oxopropyl]phenyl] (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 87736291
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl] 2-methylpropanoate
CID 57233650
4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 174408149
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
carbamoyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 54129194
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate?
The IUPAC name of [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate (CID 57072331) is [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate.
What is the SMILES notation for [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate?
The canonical SMILES for [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate is NCCC[C@@H](N)C(=O)OC(=O)[C@@H](N)Cc1ccc(N)cc1.
What is the InChIKey of [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate?
The InChIKey is LOFNBNYHEMNPHF-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N4O3/c15-7-1-2-11(17)13(19)21-14(20)12(18)8-9-3-5-10(16)6-4-9/h3-6,11-12H,1-2,7-8,15-18H2/t11-,12+/m1/s1.
What are the key properties of [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate?
[(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate has a molecular weight of 294.36 g/mol, XLogP of -0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(4-aminophenyl)propanoyl] (2R)-2,5-diaminopentanoate is sourced from PubChem (CID 57072331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).