(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol

C17H31N5O5S — CID 130366512

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol
SMILESCSCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.Oc1ccccc1
InChIInChI=1S/C6H14N4O2.C6H6O.C5H11NO2S/c7-4(5(11)12)2-1-3-10-6(8)9;7-6-4-2-1-3-5-6;1-9-3-2-4(6)5(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-5,7H;4H,2-3,6H2,1H3,(H,7,8)/t4-;;4-/m0.0/s1
InChIKeyATVSREDNVNUIKG-CWKQUBTISA-N
MW417.53 g/mol
LogP-0.00
Rot. Bonds9

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol (PubChem CID 130366512) has the molecular formula C17H31N5O5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol
PubChem CID130366512
Molecular FormulaC17H31N5O5S
Molecular Weight417.53 g/mol
Exact Mass417.20
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol
SMILESCSCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.Oc1ccccc1
InChIInChI=1S/C6H14N4O2.C6H6O.C5H11NO2S/c7-4(5(11)12)2-1-3-10-6(8)9;7-6-4-2-1-3-5-6;1-9-3-2-4(6)5(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-5,7H;4H,2-3,6H2,1H3,(H,7,8)/t4-;;4-/m0.0/s1
InChIKeyATVSREDNVNUIKG-CWKQUBTISA-N
XLogP-0.00
TPSA211.27 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 5-0.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-aminoacetic acid;hexakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2,5-diamino-5-oxopentanoic acid
CID 174545303
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 22856246
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18246047
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
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
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol (CID 130366512) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol is CSCC[C@H](N)C(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.Oc1ccccc1.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol?
The InChIKey is ATVSREDNVNUIKG-CWKQUBTISA-N. The full InChI is InChI=1S/C6H14N4O2.C6H6O.C5H11NO2S/c7-4(5(11)12)2-1-3-10-6(8)9;7-6-4-2-1-3-5-6;1-9-3-2-4(6)5(7)8/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);1-5,7H;4H,2-3,6H2,1H3,(H,7,8)/t4-;;4-/m0.0/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol has a molecular weight of 417.53 g/mol, XLogP of -0.00, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;phenol is sourced from PubChem (CID 130366512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).