(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid

C16H27N3O5S — CID 175773662

IUPAC(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCN)C1=O
InChIInChI=1S/C16H27N3O5S/c1-10(15(23)24)18(4)12(20)5-6-16(2,3)25-11-9-13(21)19(8-7-17)14(11)22/h10-11H,5-9,17H2,1-4H3,(H,23,24)/t10-,11?/m0/s1
InChIKeyVQRSCLPKQYFHDO-VUWPPUDQSA-N
MW373.48 g/mol
LogP0.30
Rot. Bonds9

About (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid

(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid (PubChem CID 175773662) has the molecular formula C16H27N3O5S and a molecular weight of 373.48 g/mol. Its IUPAC name is (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid
PubChem CID175773662
Molecular FormulaC16H27N3O5S
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCN)C1=O
InChIInChI=1S/C16H27N3O5S/c1-10(15(23)24)18(4)12(20)5-6-16(2,3)25-11-9-13(21)19(8-7-17)14(11)22/h10-11H,5-9,17H2,1-4H3,(H,23,24)/t10-,11?/m0/s1
InChIKeyVQRSCLPKQYFHDO-VUWPPUDQSA-N
XLogP0.30
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
CID 143663749
2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid
CID 144647963
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455
[(1S)-3-(dimethylamino)-1-[(2S,3S)-3-[(1R)-1-[(6S)-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-[1-[2-[2-[2-[3-[1-(4-methylcyclononyl)propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
CID 163700874
tert-butyl 2-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]acetate
CID 167630404
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-[1-[8-(3-methyl-2,5-dioxopyrrolidin-1-yl)octyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentanoyl]amino]propanoate
CID 164585924
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919
(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoic acid
CID 68753882
2-[methyl-[2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]propanoic acid
CID 119358190
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
3-tert-butylsulfanyl-1-[2-(2,2-dimethylpropoxy)ethyl]pyrrolidine-2,5-dione
CID 160881592
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]propanoic acid
CID 119208715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid (CID 175773662) is (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)CCC(C)(C)SC1CC(=O)N(CCN)C1=O.
What is the InChIKey of (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid?
The InChIKey is VQRSCLPKQYFHDO-VUWPPUDQSA-N. The full InChI is InChI=1S/C16H27N3O5S/c1-10(15(23)24)18(4)12(20)5-6-16(2,3)25-11-9-13(21)19(8-7-17)14(11)22/h10-11H,5-9,17H2,1-4H3,(H,23,24)/t10-,11?/m0/s1.
What are the key properties of (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid?
(2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid has a molecular weight of 373.48 g/mol, XLogP of 0.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[1-(2-aminoethyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-methylpentanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 175773662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).