(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid

C9H13N3O3S — CID 61172933

IUPAC(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cnns1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-3-5(2)7(9(14)15)11-8(13)6-4-10-12-16-6/h4-5,7H,3H2,1-2H3,(H,11,13)(H,14,15)/t5?,7-/m0/s1
InChIKeyMQJYUWWCQVGSSK-MSZQBOFLSA-N
MW243.29 g/mol
LogP0.77
Rot. Bonds5

About (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid

(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid (PubChem CID 61172933) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid
PubChem CID61172933
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)c1cnns1)C(=O)O
InChIInChI=1S/C9H13N3O3S/c1-3-5(2)7(9(14)15)11-8(13)6-4-10-12-16-6/h4-5,7H,3H2,1-2H3,(H,11,13)(H,14,15)/t5?,7-/m0/s1
InChIKeyMQJYUWWCQVGSSK-MSZQBOFLSA-N
XLogP0.77
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-3-methyl-2-(thiadiazole-4-carbonylamino)pentanoic acid
CID 65214443
methyl 2-(thiadiazole-5-carbonylamino)propanoate
CID 61037921
(2S)-2-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 61173794
2-[(4,5-dibromothiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 43240005
N-(3-oxobutan-2-yl)thiadiazole-5-carboxamide
CID 65215720
(2S,3S)-3-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 65205940
(2S,3S)-2-[(4-carbamoylthiophene-2-carbonyl)amino]-3-methylpentanoic acid
CID 119194448
N-(2-aminobutyl)thiadiazole-5-carboxamide
CID 63733239
(2S,3S)-3-methyl-2-[(5-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 110835380
(2R,3S)-2-[(5-bromopyridine-3-carbonyl)amino]-3-methylpentanoic acid
CID 28979309
(2S)-3-methyl-2-[(6-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 61173952
3-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 18071894

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid (CID 61172933) is (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid is CCC(C)[C@H](NC(=O)c1cnns1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid?
The InChIKey is MQJYUWWCQVGSSK-MSZQBOFLSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-3-5(2)7(9(14)15)11-8(13)6-4-10-12-16-6/h4-5,7H,3H2,1-2H3,(H,11,13)(H,14,15)/t5?,7-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid?
(2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid has a molecular weight of 243.29 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(thiadiazole-5-carbonylamino)pentanoic acid is sourced from PubChem (CID 61172933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).