[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate

C13H19N3O3 — CID 57240480

IUPAC[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
SMILESNC(N)CCC(=O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H19N3O3/c14-10(8-9-4-2-1-3-5-9)13(18)19-12(17)7-6-11(15)16/h1-5,10-11H,6-8,14-16H2/t10-/m0/s1
InChIKeyMMFPHFYKJJCLSB-JTQLQIEISA-N
MW265.31 g/mol
LogP-0.35
Rot. Bonds6

About [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate

[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate (PubChem CID 57240480) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
PubChem CID57240480
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate
SMILESNC(N)CCC(=O)OC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C13H19N3O3/c14-10(8-9-4-2-1-3-5-9)13(18)19-12(17)7-6-11(15)16/h1-5,10-11H,6-8,14-16H2/t10-/m0/s1
InChIKeyMMFPHFYKJJCLSB-JTQLQIEISA-N
XLogP-0.35
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504
CID 175525029
CID 175525029
[(2S)-2-amino-3-phenylpropanoyl] undec-10-enoate
CID 174650477
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
(2-amino-3-phenylpropanoyl) (Z)-octadec-9-enoate
CID 118354702
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropanoic acid
CID 169084038
sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate
CID 173096574
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
3-[(2S)-2-amino-3-phenylpropanoyl]oxypropyl (2S)-2-amino-3-phenylpropanoate
CID 100951987
(2-amino-3-phenylpropanoyl) 2-chlorobenzoate
CID 150285747
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate?
The IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate (CID 57240480) is [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate.
What is the SMILES notation for [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate?
The canonical SMILES for [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate is NC(N)CCC(=O)OC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate?
The InChIKey is MMFPHFYKJJCLSB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O3/c14-10(8-9-4-2-1-3-5-9)13(18)19-12(17)7-6-11(15)16/h1-5,10-11H,6-8,14-16H2/t10-/m0/s1.
What are the key properties of [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate?
[(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate has a molecular weight of 265.31 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylpropanoyl] 4,4-diaminobutanoate is sourced from PubChem (CID 57240480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).