(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid

C11H19FN4O5S — CID 168674989

IUPAC(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H19FN4O5S/c12-22(20,21)6-7-4-9(17)16(5-7)8(10(18)19)2-1-3-15-11(13)14/h7-8H,1-6H2,(H,18,19)(H4,13,14,15)/t7?,8-/m0/s1
InChIKeySANMWUPLTZAPEO-MQWKRIRWSA-N
MW338.36 g/mol
LogP-1.36
Rot. Bonds8

About (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid (PubChem CID 168674989) has the molecular formula C11H19FN4O5S and a molecular weight of 338.36 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
PubChem CID168674989
Molecular FormulaC11H19FN4O5S
Molecular Weight338.36 g/mol
Exact Mass338.11
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H19FN4O5S/c12-22(20,21)6-7-4-9(17)16(5-7)8(10(18)19)2-1-3-15-11(13)14/h7-8H,1-6H2,(H,18,19)(H4,13,14,15)/t7?,8-/m0/s1
InChIKeySANMWUPLTZAPEO-MQWKRIRWSA-N
XLogP-1.36
TPSA156.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
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'}

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Related Compounds

(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-(diaminomethylideneamino)pentanoic acid
CID 168506806
6-amino-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674969
(2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanedioic acid
CID 168675018
(2S)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168674814
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-hydroxypropanoic acid
CID 168674925
(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
5-(diaminomethylideneamino)-2-(4-ethenyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168683729
(2R)-3-(carboxymethylsulfanyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674998
5-(diaminomethylideneamino)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pentanoic acid
CID 168692755
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid (CID 168674989) is (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid is NC(N)=NCCC[C@@H](C(=O)O)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid?
The InChIKey is SANMWUPLTZAPEO-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19FN4O5S/c12-22(20,21)6-7-4-9(17)16(5-7)8(10(18)19)2-1-3-15-11(13)14/h7-8H,1-6H2,(H,18,19)(H4,13,14,15)/t7?,8-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid has a molecular weight of 338.36 g/mol, XLogP of -1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 168674989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).