(3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid

C13H22N4O4 — CID 173254013

IUPAC(3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid
SMILESNC(N)=NCCCCCC=CC(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C13H22N4O4/c14-13(15)16-7-5-3-1-2-4-6-11(19)17-10(9-18)8-12(20)21/h4,6,9-10H,1-3,5,7-8H2,(H,17,19)(H,20,21)(H4,14,15,16)/t10-/m0/s1
InChIKeyACVOCZYNTYSSIB-JTQLQIEISA-N
MW298.34 g/mol
LogP-0.47
Rot. Bonds11

About (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid

(3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid (PubChem CID 173254013) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid
PubChem CID173254013
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name(3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid
SMILESNC(N)=NCCCCCC=CC(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C13H22N4O4/c14-13(15)16-7-5-3-1-2-4-6-11(19)17-10(9-18)8-12(20)21/h4,6,9-10H,1-3,5,7-8H2,(H,17,19)(H,20,21)(H4,14,15,16)/t10-/m0/s1
InChIKeyACVOCZYNTYSSIB-JTQLQIEISA-N
XLogP-0.47
TPSA147.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-7-(diaminomethylideneamino)hept-2-enamide
CID 13273202
17-(diaminomethylideneamino)-3-hydroxyheptadecanoic acid
CID 122554434
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E)-13-methyl-11-oxotetradeca-2,4-dienoyl]amino]pentanoic acid
CID 59293973
(2S)-5-(diaminomethylideneamino)-2-[[(2E,4E,11S)-11-hydroxydodeca-2,4-dienoyl]amino]pentanoic acid
CID 143918640
(3R)-3-amino-6-(diaminomethylideneamino)hexanoic acid
CID 54401739
(2R)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanamide
CID 20610969
2-amino-5-(diaminomethylideneamino)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanamide
CID 18755169
2-[(5S)-5-amino-6-oxohexyl]guanidine
CID 22853450
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,2-dimethylpropanamide
CID 89004311
5-(diaminomethylideneamino)-2-[[(2E,4E)-9-hydroxydeca-2,4-dienoyl]amino]pentanoic acid
CID 143692969
N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-methylprop-2-enamide
CID 173435673
(3S)-3-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91317413

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid (CID 173254013) is (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid is NC(N)=NCCCCCC=CC(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid?
The InChIKey is ACVOCZYNTYSSIB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N4O4/c14-13(15)16-7-5-3-1-2-4-6-11(19)17-10(9-18)8-12(20)21/h4,6,9-10H,1-3,5,7-8H2,(H,17,19)(H,20,21)(H4,14,15,16)/t10-/m0/s1.
What are the key properties of (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid?
(3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid has a molecular weight of 298.34 g/mol, XLogP of -0.47, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[8-(diaminomethylideneamino)oct-2-enoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 173254013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).