(2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid

C16H23N5O4 — CID 89250508

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESC=C(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O
InChIInChI=1S/C16H23N5O4/c1-10(2)9-21-8-4-5-11(14(21)23)13(22)20-12(15(24)25)6-3-7-19-16(17)18/h4-5,8,12H,1,3,6-7,9H2,2H3,(H,20,22)(H,24,25)(H4,17,18,19)/t12-/m0/s1
InChIKeyOSKBGVNJSNHWMA-LBPRGKRZSA-N
MW349.39 g/mol
LogP-0.34
Rot. Bonds9

About (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 89250508) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
PubChem CID89250508
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid
SMILESC=C(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O
InChIInChI=1S/C16H23N5O4/c1-10(2)9-21-8-4-5-11(14(21)23)13(22)20-12(15(24)25)6-3-7-19-16(17)18/h4-5,8,12H,1,3,6-7,9H2,2H3,(H,20,22)(H,24,25)(H4,17,18,19)/t12-/m0/s1
InChIKeyOSKBGVNJSNHWMA-LBPRGKRZSA-N
XLogP-0.34
TPSA152.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid (CID 89250508) is (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid is C=C(C)Cn1cccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1=O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is OSKBGVNJSNHWMA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-10(2)9-21-8-4-5-11(14(21)23)13(22)20-12(15(24)25)6-3-7-19-16(17)18/h4-5,8,12H,1,3,6-7,9H2,2H3,(H,20,22)(H,24,25)(H4,17,18,19)/t12-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 349.39 g/mol, XLogP of -0.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[1-(2-methylprop-2-enyl)-2-oxopyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 89250508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).