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

C10H17N5O5S — CID 134525894

IUPAC2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1nnc([C@@H](N)CO)s1)C(=O)O
InChIInChI=1S/C10H17N5O5S/c1-4(17)7(9(18)19)13-10(20)12-2-6-14-15-8(21-6)5(11)3-16/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20)/t4?,5-,7?/m0/s1
InChIKeyMYTJDQPRLDFSPT-DGLNKRQFSA-N
MW319.34 g/mol
LogP-1.84
Rot. Bonds7

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

2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (PubChem CID 134525894) has the molecular formula C10H17N5O5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
PubChem CID134525894
Molecular FormulaC10H17N5O5S
Molecular Weight319.34 g/mol
Exact Mass319.10
IUPAC Name2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)NCc1nnc([C@@H](N)CO)s1)C(=O)O
InChIInChI=1S/C10H17N5O5S/c1-4(17)7(9(18)19)13-10(20)12-2-6-14-15-8(21-6)5(11)3-16/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20)/t4?,5-,7?/m0/s1
InChIKeyMYTJDQPRLDFSPT-DGLNKRQFSA-N
XLogP-1.84
TPSA170.69 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Related Compounds

acetamide;2-[[5-(1-amino-2-hydroxyethyl)-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid
CID 144802812
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
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
(2S,3R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 106900426
(2S,3R)-3-hydroxy-2-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
CID 104965843
(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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid (CID 134525894) is 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)NCc1nnc([C@@H](N)CO)s1)C(=O)O.
What is the InChIKey of 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is MYTJDQPRLDFSPT-DGLNKRQFSA-N. The full InChI is InChI=1S/C10H17N5O5S/c1-4(17)7(9(18)19)13-10(20)12-2-6-14-15-8(21-6)5(11)3-16/h4-5,7,16-17H,2-3,11H2,1H3,(H,18,19)(H2,12,13,20)/t4?,5-,7?/m0/s1.
What are the key properties of 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid?
2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.84, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1S)-1-amino-2-hydroxyethyl]-1,3,4-thiadiazol-2-yl]methylcarbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 134525894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).