(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid

C22H45N5O5 — CID 91865080

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid
SMILESCCCCCCCCCCCC(=O)N(C)CCC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H31NO3.C6H14N4O2/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16(19)20;7-4(5(11)12)2-1-3-10-6(8)9/h3-14H2,1-2H3,(H,19,20);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyNJBDPVBFMKSIAT-VWMHFEHESA-N
MW459.63 g/mol
LogP2.29
Rot. Bonds18

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid (PubChem CID 91865080) has the molecular formula C22H45N5O5 and a molecular weight of 459.63 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid
PubChem CID91865080
Molecular FormulaC22H45N5O5
Molecular Weight459.63 g/mol
Exact Mass459.34
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid
SMILESCCCCCCCCCCCC(=O)N(C)CCC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H31NO3.C6H14N4O2/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16(19)20;7-4(5(11)12)2-1-3-10-6(8)9/h3-14H2,1-2H3,(H,19,20);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
InChIKeyNJBDPVBFMKSIAT-VWMHFEHESA-N
XLogP2.29
TPSA185.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 52.29
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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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
CID 87730100
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
CID 88685642
CID 88685642
sodium 3-[methyl(tetradecanoyl)amino]propanoic acid
CID 22614079
2-amino-5-(diaminomethylideneamino)pentanoic acid;10-hydroxyundecanoic acid
CID 19069479
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
2-butylguanidine;octadecanoic acid
CID 158758420
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid (CID 91865080) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid is CCCCCCCCCCCC(=O)N(C)CCC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid?
The InChIKey is NJBDPVBFMKSIAT-VWMHFEHESA-N. The full InChI is InChI=1S/C16H31NO3.C6H14N4O2/c1-3-4-5-6-7-8-9-10-11-12-15(18)17(2)14-13-16(19)20;7-4(5(11)12)2-1-3-10-6(8)9/h3-14H2,1-2H3,(H,19,20);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;3-[dodecanoyl(methyl)amino]propanoic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-[dodecanoyl(methyl)amino]propanoic acid has a molecular weight of 459.63 g/mol, XLogP of 2.29, 18 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;3-[dodecanoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 91865080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).