(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid

C14H22N2O4S — CID 78975778

IUPAC(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
SMILESCc1noc(C)c1CSCC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-8(2)5-12(14(18)19)15-13(17)7-21-6-11-9(3)16-20-10(11)4/h8,12H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyMACKENIZQLPDMA-GFCCVEGCSA-N
MW314.41 g/mol
LogP2.14
Rot. Bonds8

About (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 78975778) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID78975778
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
SMILESCc1noc(C)c1CSCC(=O)N[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H22N2O4S/c1-8(2)5-12(14(18)19)15-13(17)7-21-6-11-9(3)16-20-10(11)4/h8,12H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1
InChIKeyMACKENIZQLPDMA-GFCCVEGCSA-N
XLogP2.14
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 61136408
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822176
(2S)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 107144562
(2R)-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylpentanoic acid
CID 78975585
(2R)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-4-methylpentanoic acid
CID 78975515
3-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 62674245
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-ethylacetamide
CID 60623814
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
3-[4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541216
N-tert-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 51139661
N-[1-(1-adamantyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166258
N-[1-(3-bromophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 43059209

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid (CID 78975778) is (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid is Cc1noc(C)c1CSCC(=O)N[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is MACKENIZQLPDMA-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-8(2)5-12(14(18)19)15-13(17)7-21-6-11-9(3)16-20-10(11)4/h8,12H,5-7H2,1-4H3,(H,15,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 78975778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).