(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

C11H19NO4S — CID 104979110

IUPAC(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C1COC(C)C1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-7-5-8(6-16-7)10(13)12-9(11(14)15)3-4-17-2/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t7?,8?,9-/m1/s1
InChIKeyHHKOELQDNZQPNC-AMDVSUOASA-N
MW261.34 g/mol
LogP0.73
Rot. Bonds6

About (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104979110) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104979110
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C1COC(C)C1)C(=O)O
InChIInChI=1S/C11H19NO4S/c1-7-5-8(6-16-7)10(13)12-9(11(14)15)3-4-17-2/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t7?,8?,9-/m1/s1
InChIKeyHHKOELQDNZQPNC-AMDVSUOASA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 104979103
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2R)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104906147
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
3-hydroxy-2-[(5-methyloxolane-3-carbonyl)amino]butanoic acid
CID 114824297
4-methylsulfanyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 61158625
5-methyl-N-pent-4-yn-2-yloxolane-3-carboxamide
CID 114827184
2-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43241896
(2R)-2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104909244
2-methyl-5-[(5-methyloxolane-3-carbonyl)amino]pentanoic acid
CID 114824595
2-[(4-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 63715316
2-[(2-ethyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114105119

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 104979110) is (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)C1COC(C)C1)C(=O)O.
What is the InChIKey of (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HHKOELQDNZQPNC-AMDVSUOASA-N. The full InChI is InChI=1S/C11H19NO4S/c1-7-5-8(6-16-7)10(13)12-9(11(14)15)3-4-17-2/h7-9H,3-6H2,1-2H3,(H,12,13)(H,14,15)/t7?,8?,9-/m1/s1.
What are the key properties of (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-methyloxolane-3-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104979110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).