2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

C12H24N6O6S — CID 129027528

IUPAC2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N[C@@H](CC(N)=O)C1NNC([C@@H](N)CO)S1)C(=O)O
InChIInChI=1S/C12H24N6O6S/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-18-17-9(25-10)5(13)3-19/h4-6,8-10,17-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4?,5-,6-,8?,9?,10?/m0/s1
InChIKeyKREGQIQZIHXLLL-FFNQMGLSSA-N
MW380.43 g/mol
LogP-3.82
Rot. Bonds9

About 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid

2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 129027528) has the molecular formula C12H24N6O6S and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
PubChem CID129027528
Molecular FormulaC12H24N6O6S
Molecular Weight380.43 g/mol
Exact Mass380.15
IUPAC Name2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)N[C@@H](CC(N)=O)C1NNC([C@@H](N)CO)S1)C(=O)O
InChIInChI=1S/C12H24N6O6S/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-18-17-9(25-10)5(13)3-19/h4-6,8-10,17-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4?,5-,6-,8?,9?,10?/m0/s1
InChIKeyKREGQIQZIHXLLL-FFNQMGLSSA-N
XLogP-3.82
TPSA212.06 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 5-3.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[[4-amino-1-[2-(2-amino-3-hydroxypropanoyl)hydrazinyl]-1,4-dioxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 78155357
2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-oxadiazolidin-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 134525901
(2S)-2-[[(2S)-4-amino-1-[2-[(2S)-2-amino-3-hydroxypropanethioyl]hydrazinyl]-4-oxobutan-2-yl]carbamoylamino]-3-hydroxybutanoic acid
CID 71735875
(2R,3R)-2-[[(1S)-3-amino-1-[3-[(1R)-1-amino-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 155529077
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 18477881
(2S)-2-[[(1S)-1-[5-[(1S)-1,4-diamino-4-oxobutyl]-1,3,4-oxadiazol-2-yl]-2-hydroxyethyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134386040
2-[[(1S)-3-amino-1-[3-[(1S)-1-aminoethyl]-1,2,4-oxadiazol-5-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134260286
2-[[4-amino-2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 22652931
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18224227
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 10202516
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18300391

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid (CID 129027528) is 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)N[C@@H](CC(N)=O)C1NNC([C@@H](N)CO)S1)C(=O)O.
What is the InChIKey of 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is KREGQIQZIHXLLL-FFNQMGLSSA-N. The full InChI is InChI=1S/C12H24N6O6S/c1-4(20)8(11(22)23)16-12(24)15-6(2-7(14)21)10-18-17-9(25-10)5(13)3-19/h4-6,8-10,17-20H,2-3,13H2,1H3,(H2,14,21)(H,22,23)(H2,15,16,24)/t4?,5-,6-,8?,9?,10?/m0/s1.
What are the key properties of 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid?
2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 380.43 g/mol, XLogP of -3.82, 9 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-amino-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazolidin-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 129027528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).