(2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

C21H32N2O4S — CID 126736969

IUPAC(2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCC3CC3)c2)CC1
InChIInChI=1S/C21H32N2O4S/c1-14-2-6-17(7-3-14)27-18-8-9-23-16(10-18)11-21(26,20(24)25)19(22)13-28-12-15-4-5-15/h8-10,14-15,17,19,26H,2-7,11-13,22H2,1H3,(H,24,25)/t14?,17?,19-,21+/m0/s1
InChIKeyMPXIXTNTEREHQA-MCXHJBIGSA-N
MW408.56 g/mol
LogP2.87
Rot. Bonds10

About (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid

(2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (PubChem CID 126736969) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
PubChem CID126736969
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Name(2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCC3CC3)c2)CC1
InChIInChI=1S/C21H32N2O4S/c1-14-2-6-17(7-3-14)27-18-8-9-23-16(10-18)11-21(26,20(24)25)19(22)13-28-12-15-4-5-15/h8-10,14-15,17,19,26H,2-7,11-13,22H2,1H3,(H,24,25)/t14?,17?,19-,21+/m0/s1
InChIKeyMPXIXTNTEREHQA-MCXHJBIGSA-N
XLogP2.87
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The IUPAC name of (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (CID 126736969) is (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCC3CC3)c2)CC1.
What is the InChIKey of (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The InChIKey is MPXIXTNTEREHQA-MCXHJBIGSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-14-2-6-17(7-3-14)27-18-8-9-23-16(10-18)11-21(26,20(24)25)19(22)13-28-12-15-4-5-15/h8-10,14-15,17,19,26H,2-7,11-13,22H2,1H3,(H,24,25)/t14?,17?,19-,21+/m0/s1.
What are the key properties of (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
(2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid has a molecular weight of 408.56 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-4-(cyclopropylmethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 126736969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).