(2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid

C30H34ClNO4S — CID 168751776

IUPAC(2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(SCc1ccccc1Cl)[C@H](NC(=O)c1ccc2ccccc2c1OCC1CCCCC1)C(=O)O
InChIInChI=1S/C30H34ClNO4S/c1-30(2,37-19-22-13-7-9-15-25(22)31)27(29(34)35)32-28(33)24-17-16-21-12-6-8-14-23(21)26(24)36-18-20-10-4-3-5-11-20/h6-9,12-17,20,27H,3-5,10-11,18-19H2,1-2H3,(H,32,33)(H,34,35)/t27-/m1/s1
InChIKeySBEPSQDTLAXMSZ-HHHXNRCGSA-N
MW540.13 g/mol
LogP7.35
Rot. Bonds10

About (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid

(2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 168751776) has the molecular formula C30H34ClNO4S and a molecular weight of 540.13 g/mol. Its IUPAC name is (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID168751776
Molecular FormulaC30H34ClNO4S
Molecular Weight540.13 g/mol
Exact Mass539.19
IUPAC Name(2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)(SCc1ccccc1Cl)[C@H](NC(=O)c1ccc2ccccc2c1OCC1CCCCC1)C(=O)O
InChIInChI=1S/C30H34ClNO4S/c1-30(2,37-19-22-13-7-9-15-25(22)31)27(29(34)35)32-28(33)24-17-16-21-12-6-8-14-23(21)26(24)36-18-20-10-4-3-5-11-20/h6-9,12-17,20,27H,3-5,10-11,18-19H2,1-2H3,(H,32,33)(H,34,35)/t27-/m1/s1
InChIKeySBEPSQDTLAXMSZ-HHHXNRCGSA-N
XLogP7.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.13
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid (CID 168751776) is (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)(SCc1ccccc1Cl)[C@H](NC(=O)c1ccc2ccccc2c1OCC1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is SBEPSQDTLAXMSZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34ClNO4S/c1-30(2,37-19-22-13-7-9-15-25(22)31)27(29(34)35)32-28(33)24-17-16-21-12-6-8-14-23(21)26(24)36-18-20-10-4-3-5-11-20/h6-9,12-17,20,27H,3-5,10-11,18-19H2,1-2H3,(H,32,33)(H,34,35)/t27-/m1/s1.
What are the key properties of (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid?
(2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 540.13 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2-chlorophenyl)methylsulfanyl]-2-[[1-(cyclohexylmethoxy)naphthalene-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 168751776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).