(2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid

C12H20N4O4S — CID 168704559

IUPAC(2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid
SMILESCC(=O)SC1CC(=O)N(/C(N)=N/CCC[C@H](N)C(=O)O)C1
InChIInChI=1S/C12H20N4O4S/c1-7(17)21-8-5-10(18)16(6-8)12(14)15-4-2-3-9(13)11(19)20/h8-9H,2-6,13H2,1H3,(H2,14,15)(H,19,20)/t8?,9-/m0/s1
InChIKeyAJLYAPXXRZMPHY-GKAPJAKFSA-N
MW316.38 g/mol
LogP-0.63
Rot. Bonds6

About (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid

(2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid (PubChem CID 168704559) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid
PubChem CID168704559
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name(2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid
SMILESCC(=O)SC1CC(=O)N(/C(N)=N/CCC[C@H](N)C(=O)O)C1
InChIInChI=1S/C12H20N4O4S/c1-7(17)21-8-5-10(18)16(6-8)12(14)15-4-2-3-9(13)11(19)20/h8-9H,2-6,13H2,1H3,(H2,14,15)(H,19,20)/t8?,9-/m0/s1
InChIKeyAJLYAPXXRZMPHY-GKAPJAKFSA-N
XLogP-0.63
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-[[amino-(4-amino-2-oxopyrrolidin-1-yl)methylidene]amino]pentanoic acid
CID 168698982
2-amino-5-[[amino-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]methylidene]amino]pentanoic acid
CID 168503415
S-[(3R)-1-acetyl-5-oxopyrrolidin-3-yl] ethanethioate
CID 11074432
(2S)-2-amino-5-[[amino(2,5-dihydropyrrol-1-yl)methylidene]amino]pentanoic acid
CID 44570132
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630
S-[5-oxo-1-(1,1,3-tricyanoprop-1-en-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168705888
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-methylbutanoic acid
CID 168704266
(2S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-hydroxypropanoic acid
CID 168704541
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid?
The IUPAC name of (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid (CID 168704559) is (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid.
What is the SMILES notation for (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid?
The canonical SMILES for (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid is CC(=O)SC1CC(=O)N(/C(N)=N/CCC[C@H](N)C(=O)O)C1.
What is the InChIKey of (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid?
The InChIKey is AJLYAPXXRZMPHY-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-7(17)21-8-5-10(18)16(6-8)12(14)15-4-2-3-9(13)11(19)20/h8-9H,2-6,13H2,1H3,(H2,14,15)(H,19,20)/t8?,9-/m0/s1.
What are the key properties of (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid?
(2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid has a molecular weight of 316.38 g/mol, XLogP of -0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-aminomethylidene]amino]-2-aminopentanoic acid is sourced from PubChem (CID 168704559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).