methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate

C20H40N4O3 — CID 101199795

IUPACmethyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
SMILESCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC
InChIInChI=1S/C20H40N4O3/c1-3-4-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-2)14-13-16-23-20(21)22/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23)/t17-/m0/s1
InChIKeyZGABFMCPOTUNNY-KRWDZBQOSA-N
MW384.57 g/mol
LogP3.01
Rot. Bonds17

About methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate

methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate (PubChem CID 101199795) has the molecular formula C20H40N4O3 and a molecular weight of 384.57 g/mol. Its IUPAC name is methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
PubChem CID101199795
Molecular FormulaC20H40N4O3
Molecular Weight384.57 g/mol
Exact Mass384.31
IUPAC Namemethyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
SMILESCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC
InChIInChI=1S/C20H40N4O3/c1-3-4-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-2)14-13-16-23-20(21)22/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23)/t17-/m0/s1
InChIKeyZGABFMCPOTUNNY-KRWDZBQOSA-N
XLogP3.01
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.01
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

methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[5-(diaminomethylideneamino)-1-(heptylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364223
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate?
The IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate (CID 101199795) is methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate?
The canonical SMILES for methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate is CCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OC.
What is the InChIKey of methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate?
The InChIKey is ZGABFMCPOTUNNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H40N4O3/c1-3-4-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27-2)14-13-16-23-20(21)22/h17H,3-16H2,1-2H3,(H,24,25)(H4,21,22,23)/t17-/m0/s1.
What are the key properties of methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate?
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate has a molecular weight of 384.57 g/mol, XLogP of 3.01, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate is sourced from PubChem (CID 101199795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).