2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid

C16H26N4O4 — CID 11371163

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
SMILESNC(N)=NCCCC(N)C(=O)O.O=C(O)CCCc1ccccc1
InChIInChI=1S/C10H12O2.C6H14N4O2/c11-10(12)8-4-7-9-5-2-1-3-6-9;7-4(5(11)12)2-1-3-10-6(8)9/h1-3,5-6H,4,7-8H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyMFKPNMWAAYCYDV-UHFFFAOYSA-N
MW338.41 g/mol
LogP0.55
Rot. Bonds9

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid (PubChem CID 11371163) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
PubChem CID11371163
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
SMILESNC(N)=NCCCC(N)C(=O)O.O=C(O)CCCc1ccccc1
InChIInChI=1S/C10H12O2.C6H14N4O2/c11-10(12)8-4-7-9-5-2-1-3-6-9;7-4(5(11)12)2-1-3-10-6(8)9/h1-3,5-6H,4,7-8H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyMFKPNMWAAYCYDV-UHFFFAOYSA-N
XLogP0.55
TPSA165.02 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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Related Compounds

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 175151550
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
(4S)-4-amino-5-[4-(carboxymethyl)phenoxy]-5-oxopentanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-phenylethanamine
CID 89106857
bis(2-aminoacetic acid);2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2-amino-3-sulfanylpropanoic acid
CID 175319779
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid (CID 11371163) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid is NC(N)=NCCCC(N)C(=O)O.O=C(O)CCCc1ccccc1.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid?
The InChIKey is MFKPNMWAAYCYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C6H14N4O2/c11-10(12)8-4-7-9-5-2-1-3-6-9;7-4(5(11)12)2-1-3-10-6(8)9/h1-3,5-6H,4,7-8H2,(H,11,12);4H,1-3,7H2,(H,11,12)(H4,8,9,10).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid has a molecular weight of 338.41 g/mol, XLogP of 0.55, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid is sourced from PubChem (CID 11371163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).