(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid

C22H28N4O5 — CID 67632359

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H14O3.C6H14N4O2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4(5(11)12)2-1-3-10-6(8)9/h2-11H,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyBIIRZGCJVPVBQJ-VWMHFEHESA-N
MW428.49 g/mol
LogP1.56
Rot. Bonds9

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid (PubChem CID 67632359) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid
PubChem CID67632359
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H14O3.C6H14N4O2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4(5(11)12)2-1-3-10-6(8)9/h2-11H,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyBIIRZGCJVPVBQJ-VWMHFEHESA-N
XLogP1.56
TPSA182.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid (CID 67632359) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid?
The InChIKey is BIIRZGCJVPVBQJ-VWMHFEHESA-N. The full InChI is InChI=1S/C16H14O3.C6H14N4O2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;7-4(5(11)12)2-1-3-10-6(8)9/h2-11H,1H3,(H,18,19);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 1.56, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(3-benzoylphenyl)propanoic acid is sourced from PubChem (CID 67632359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).