(2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid

C12H19N3O4S — CID 106442919

IUPAC(2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid
SMILESCc1cc(NC(=O)CCSC(C)(C)[C@H](N)C(=O)O)no1
InChIInChI=1S/C12H19N3O4S/c1-7-6-8(15-19-7)14-9(16)4-5-20-12(2,3)10(13)11(17)18/h6,10H,4-5,13H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m1/s1
InChIKeyTZVGDOLMWQFWSB-SNVBAGLBSA-N
MW301.37 g/mol
LogP1.24
Rot. Bonds7

About (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid

(2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid (PubChem CID 106442919) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid
PubChem CID106442919
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name(2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid
SMILESCc1cc(NC(=O)CCSC(C)(C)[C@H](N)C(=O)O)no1
InChIInChI=1S/C12H19N3O4S/c1-7-6-8(15-19-7)14-9(16)4-5-20-12(2,3)10(13)11(17)18/h6,10H,4-5,13H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m1/s1
InChIKeyTZVGDOLMWQFWSB-SNVBAGLBSA-N
XLogP1.24
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
CID 64914900
(2S)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93031229
(2R)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141655
(2S)-2-amino-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 79024953
N-(5-methyl-1,2-oxazol-3-yl)-3-(oxan-4-ylsulfanyl)propanamide
CID 75389694
2-methyl-3-[methyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]propanoic acid
CID 55007447
2-[[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]acetic acid
CID 43465797
N-tert-butyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 42768772
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 43213085
2-[carboxymethyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]acetic acid
CID 63645461
3-(cycloheptylamino)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109031668
2-[ethyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]acetic acid
CID 54900050

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid (CID 106442919) is (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid is Cc1cc(NC(=O)CCSC(C)(C)[C@H](N)C(=O)O)no1.
What is the InChIKey of (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid?
The InChIKey is TZVGDOLMWQFWSB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7-6-8(15-19-7)14-9(16)4-5-20-12(2,3)10(13)11(17)18/h6,10H,4-5,13H2,1-3H3,(H,17,18)(H,14,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid?
(2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid has a molecular weight of 301.37 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]sulfanylbutanoic acid is sourced from PubChem (CID 106442919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).