5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid

C12H20N4O3 — CID 168683729

IUPAC5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
SMILESC=CC1CC(=O)N(C(CCCN=C(N)N)C(=O)O)C1
InChIInChI=1S/C12H20N4O3/c1-2-8-6-10(17)16(7-8)9(11(18)19)4-3-5-15-12(13)14/h2,8-9H,1,3-7H2,(H,18,19)(H4,13,14,15)
InChIKeyKXTCZNYHKGIMNL-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.47
Rot. Bonds7

About 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid

5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid (PubChem CID 168683729) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
PubChem CID168683729
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
SMILESC=CC1CC(=O)N(C(CCCN=C(N)N)C(=O)O)C1
InChIInChI=1S/C12H20N4O3/c1-2-8-6-10(17)16(7-8)9(11(18)19)4-3-5-15-12(13)14/h2,8-9H,1,3-7H2,(H,18,19)(H4,13,14,15)
InChIKeyKXTCZNYHKGIMNL-UHFFFAOYSA-N
XLogP-0.47
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 168506806
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-5-(diaminomethylideneamino)pentanoic acid
CID 168695905
5-(diaminomethylideneamino)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pentanoic acid
CID 168707813
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pent-4-enoic acid
CID 168683478
(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168674989
5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168692755
(4S)-4-[(2-aminoacetyl)amino]-5-[(3S)-1-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]-5-oxopyrrolidin-3-yl]-5-oxopentanoic acid
CID 75204231
2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-(4-iodophenyl)propanoic acid
CID 168683746
(2S)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)-3-pyridin-2-ylpropanoic acid
CID 168683828
(2S)-3-(3-bromophenyl)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168683824
(2S)-2-[(4S)-4-(2,2-difluoroethenyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 59650078
3-cyclopropyl-3-(4-ethenyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168683709

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid (CID 168683729) is 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid is C=CC1CC(=O)N(C(CCCN=C(N)N)C(=O)O)C1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid?
The InChIKey is KXTCZNYHKGIMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-2-8-6-10(17)16(7-8)9(11(18)19)4-3-5-15-12(13)14/h2,8-9H,1,3-7H2,(H,18,19)(H4,13,14,15).
What are the key properties of 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid?
5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid has a molecular weight of 268.32 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 168683729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).