16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

C24H50N4O2 — CID 88622892

IUPAC16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C24H50N4O2/c1-21(2)17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-30-23(29)22(25)18-16-19-28-24(26)27/h21-22H,3-20,25H2,1-2H3,(H4,26,27,28)/t22-/m0/s1
InChIKeyLKKHAYPGCDDJCI-QFIPXVFZSA-N
MW426.69 g/mol
LogP5.03
Rot. Bonds21

About 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate

16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 88622892) has the molecular formula C24H50N4O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID88622892
Molecular FormulaC24H50N4O2
Molecular Weight426.69 g/mol
Exact Mass426.39
IUPAC Name16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C24H50N4O2/c1-21(2)17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-30-23(29)22(25)18-16-19-28-24(26)27/h21-22H,3-20,25H2,1-2H3,(H4,26,27,28)/t22-/m0/s1
InChIKeyLKKHAYPGCDDJCI-QFIPXVFZSA-N
XLogP5.03
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 55.03
H-Bond Donors ≤ 53
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

ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
3,3-dihydroxypropyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 90331954
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753
ethane;2-(4-methylpentyl)guanidine
CID 170602256
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
amino 2-amino-6-(diaminomethylideneamino)hexanoate
CID 174392232
(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl fluoride
CID 54568309
dodecyl 2-aminododecanoate
CID 175586127
acetic acid;methyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 175503093

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate (CID 88622892) is 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is CC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is LKKHAYPGCDDJCI-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H50N4O2/c1-21(2)17-14-12-10-8-6-4-3-5-7-9-11-13-15-20-30-23(29)22(25)18-16-19-28-24(26)27/h21-22H,3-20,25H2,1-2H3,(H4,26,27,28)/t22-/m0/s1.
What are the key properties of 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate?
16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 426.69 g/mol, XLogP of 5.03, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 88622892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).