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

C16H27N5O4 — CID 138596629

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
SMILESNC(CCc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C10H13NO2.C6H14N4O2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8;7-4(5(11)12)2-1-3-10-6(8)9/h1-5,9H,6-7,11H2,(H,12,13);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyVHXYHLKZTAZYEG-UHFFFAOYSA-N
MW353.42 g/mol
LogP-0.52
Rot. Bonds9

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

2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid (PubChem CID 138596629) has the molecular formula C16H27N5O4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
PubChem CID138596629
Molecular FormulaC16H27N5O4
Molecular Weight353.42 g/mol
Exact Mass353.21
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
SMILESNC(CCc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O
InChIInChI=1S/C10H13NO2.C6H14N4O2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8;7-4(5(11)12)2-1-3-10-6(8)9/h1-5,9H,6-7,11H2,(H,12,13);4H,1-3,7H2,(H,11,12)(H4,8,9,10)
InChIKeyVHXYHLKZTAZYEG-UHFFFAOYSA-N
XLogP-0.52
TPSA191.04 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 5-0.52
H-Bond Donors ≤ 56
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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Related Compounds

2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
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
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid (CID 138596629) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid is NC(CCc1ccccc1)C(=O)O.NC(N)=NCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid?
The InChIKey is VHXYHLKZTAZYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C6H14N4O2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8;7-4(5(11)12)2-1-3-10-6(8)9/h1-5,9H,6-7,11H2,(H,12,13);4H,1-3,7H2,(H,11,12)(H4,8,9,10).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid has a molecular weight of 353.42 g/mol, XLogP of -0.52, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid is sourced from PubChem (CID 138596629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).