methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate

C11H23N5O4 — CID 126723432

IUPACmethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate
SMILESCN[C@@H](CCCN=C(N)N)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C11H23N5O4/c1-14-7(4-3-5-15-11(12)13)9(18)16-8(6-17)10(19)20-2/h7-8,14,17H,3-6H2,1-2H3,(H,16,18)(H4,12,13,15)/t7-,8?/m0/s1
InChIKeySSSWWSFUVJRCJW-JAMMHHFISA-N
MW289.34 g/mol
LogP-2.72
Rot. Bonds9

About methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate

methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate (PubChem CID 126723432) has the molecular formula C11H23N5O4 and a molecular weight of 289.34 g/mol. Its IUPAC name is methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate
PubChem CID126723432
Molecular FormulaC11H23N5O4
Molecular Weight289.34 g/mol
Exact Mass289.18
IUPAC Namemethyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate
SMILESCN[C@@H](CCCN=C(N)N)C(=O)NC(CO)C(=O)OC
InChIInChI=1S/C11H23N5O4/c1-14-7(4-3-5-15-11(12)13)9(18)16-8(6-17)10(19)20-2/h7-8,14,17H,3-6H2,1-2H3,(H,16,18)(H4,12,13,15)/t7-,8?/m0/s1
InChIKeySSSWWSFUVJRCJW-JAMMHHFISA-N
XLogP-2.72
TPSA152.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 5-2.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 175713382
(2R)-2-[[(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-4-methylpentanamide
CID 174197575
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 25123282
5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-2-methylpentanamide
CID 121419509
5-(diaminomethylideneamino)-2-(methylamino)pentanamide
CID 58899050
2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 88953812
(2S)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(4S,7S)-1-(diaminomethylideneamino)-8-hydroxy-7-(methylamino)-5,6-dioxooctan-4-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 88953814
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10158928
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
CID 18238550
2-[(4R)-4-(methylamino)-5-oxohexyl]guanidine
CID 59966003
(2R)-5-(diaminomethylideneamino)-2-(methylamino)pentanoic acid
CID 161367274
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70674288

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate (CID 126723432) is methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate is CN[C@@H](CCCN=C(N)N)C(=O)NC(CO)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate?
The InChIKey is SSSWWSFUVJRCJW-JAMMHHFISA-N. The full InChI is InChI=1S/C11H23N5O4/c1-14-7(4-3-5-15-11(12)13)9(18)16-8(6-17)10(19)20-2/h7-8,14,17H,3-6H2,1-2H3,(H,16,18)(H4,12,13,15)/t7-,8?/m0/s1.
What are the key properties of methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate?
methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate has a molecular weight of 289.34 g/mol, XLogP of -2.72, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 126723432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).