acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

C12H22N6O6S — CID 144802816

IUPACacetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCC(N)=O.CC(O)C(N)c1nnc(CNC(=O)N[C@@H](CO)C(=O)O)s1
InChIInChI=1S/C10H17N5O5S.C2H5NO/c1-4(17)7(11)8-15-14-6(21-8)2-12-10(20)13-5(3-16)9(18)19;1-2(3)4/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20);1H3,(H2,3,4)/t4?,5-,7?;/m0./s1
InChIKeySOBVPEMKSYWJMS-PVBZQRKPSA-N
MW378.41 g/mol
LogP-2.35
Rot. Bonds7

About acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid

acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (PubChem CID 144802816) has the molecular formula C12H22N6O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Nameacetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
PubChem CID144802816
Molecular FormulaC12H22N6O6S
Molecular Weight378.41 g/mol
Exact Mass378.13
IUPAC Nameacetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
SMILESCC(N)=O.CC(O)C(N)c1nnc(CNC(=O)N[C@@H](CO)C(=O)O)s1
InChIInChI=1S/C10H17N5O5S.C2H5NO/c1-4(17)7(11)8-15-14-6(21-8)2-12-10(20)13-5(3-16)9(18)19;1-2(3)4/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20);1H3,(H2,3,4)/t4?,5-,7?;/m0./s1
InChIKeySOBVPEMKSYWJMS-PVBZQRKPSA-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

4-amino-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]butanoic acid
CID 123479385
acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 144802812
2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 134525894
acetic acid;(2S)-2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 144802833
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145458197
(2S)-2-[[(2S)-2-[[(2R)-2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 87620003
(2R)-2-[[(1R)-3-amino-1-[5-[(2R)-1-amino-2-hydroxypropyl]-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]-3-hydroxypropanoic acid
CID 129027395
2-[[5-(1-amino-3-methylbutyl)-1,3,4-oxadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid
CID 145150988
(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 54962472
(2R)-3-hydroxy-2-[(5-methylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 80756878
(2R)-2-[(2-amino-2-oxoethyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80751039
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18224226

Frequently Asked Questions

What is the IUPAC name of acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The IUPAC name of acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid (CID 144802816) is acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is CC(N)=O.CC(O)C(N)c1nnc(CNC(=O)N[C@@H](CO)C(=O)O)s1.
What is the InChIKey of acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
The InChIKey is SOBVPEMKSYWJMS-PVBZQRKPSA-N. The full InChI is InChI=1S/C10H17N5O5S.C2H5NO/c1-4(17)7(11)8-15-14-6(21-8)2-12-10(20)13-5(3-16)9(18)19;1-2(3)4/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20);1H3,(H2,3,4)/t4?,5-,7?;/m0./s1.
What are the key properties of acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid?
acetamide;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic 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;(2S)-2-[[5-(1-amino-2-hydroxypropyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 144802816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).