acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

C12H22N6O6S — CID 144802812

IUPACacetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nnc(C(N)CO)s1)C(=O)O
InChIInChI=1S/C10H17N5O5S.C2H5NO/c1-4(17)7(9(18)19)13-10(20)12-2-6-14-15-8(21-6)5(11)3-16;1-2(3)4/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20);1H3,(H2,3,4)
InChIKeyJQAUZVDHCQSITN-UHFFFAOYSA-N
MW378.41 g/mol
LogP-2.35
Rot. Bonds7

About acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid

acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 144802812) has the molecular formula C12H22N6O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Nameacetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID144802812
Molecular FormulaC12H22N6O6S
Molecular Weight378.41 g/mol
Exact Mass378.13
IUPAC Nameacetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(N)=O.CC(O)C(NC(=O)NCc1nnc(C(N)CO)s1)C(=O)O
InChIInChI=1S/C10H17N5O5S.C2H5NO/c1-4(17)7(9(18)19)13-10(20)12-2-6-14-15-8(21-6)5(11)3-16;1-2(3)4/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20);1H3,(H2,3,4)
InChIKeyJQAUZVDHCQSITN-UHFFFAOYSA-N
XLogP-2.35
TPSA213.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.41
LogP ≤ 5-2.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 134525894
acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 144802816
4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid
CID 123479385
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123498855
2-[[5-(1,3-diamino-3-oxopropyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid;methanol
CID 144802821
acetamide;2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-methoxybutanoic acid
CID 142578351
2-[[3-(1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanamide
CID 134423855
2-[[(2S)-1-[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamoylamino]-3-hydroxybutanoic acid
CID 134258063
2-[[3-(1-amino-2-hydroxypropyl)-1,2,4-oxadiazol-5-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 123295543
2-(2-aminoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61403091
2-(2-acetamidoethylcarbamoylamino)-3-hydroxybutanoic acid
CID 61202444
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426

Frequently Asked Questions

What is the IUPAC name of acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 144802812) is acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(N)=O.CC(O)C(NC(=O)NCc1nnc(C(N)CO)s1)C(=O)O.
What is the InChIKey of acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is JQAUZVDHCQSITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O5S.C2H5NO/c1-4(17)7(9(18)19)13-10(20)12-2-6-14-15-8(21-6)5(11)3-16;1-2(3)4/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20);1H3,(H2,3,4).
What are the key properties of acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 378.41 g/mol, XLogP of -2.35, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 144802812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).