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

C22H34N2O4S — CID 130184989

IUPAC(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCCC3CC3)c2)CC1
InChIInChI=1S/C22H34N2O4S/c1-15-2-6-18(7-3-15)28-19-8-10-24-17(12-19)13-22(27,21(25)26)20(23)14-29-11-9-16-4-5-16/h8,10,12,15-16,18,20,27H,2-7,9,11,13-14,23H2,1H3,(H,25,26)/t15?,18?,20-,22+/m0/s1
InChIKeyHCYIDXVDZFAXGW-JMIRSJPESA-N
MW422.59 g/mol
LogP3.26
Rot. Bonds11

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

(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (PubChem CID 130184989) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
PubChem CID130184989
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC Name(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid
SMILESCC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCCC3CC3)c2)CC1
InChIInChI=1S/C22H34N2O4S/c1-15-2-6-18(7-3-15)28-19-8-10-24-17(12-19)13-22(27,21(25)26)20(23)14-29-11-9-16-4-5-16/h8,10,12,15-16,18,20,27H,2-7,9,11,13-14,23H2,1H3,(H,25,26)/t15?,18?,20-,22+/m0/s1
InChIKeyHCYIDXVDZFAXGW-JMIRSJPESA-N
XLogP3.26
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The IUPAC name of (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid (CID 130184989) is (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The canonical SMILES for (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is CC1CCC(Oc2ccnc(C[C@](O)(C(=O)O)[C@@H](N)CSCCC3CC3)c2)CC1.
What is the InChIKey of (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
The InChIKey is HCYIDXVDZFAXGW-JMIRSJPESA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-15-2-6-18(7-3-15)28-19-8-10-24-17(12-19)13-22(27,21(25)26)20(23)14-29-11-9-16-4-5-16/h8,10,12,15-16,18,20,27H,2-7,9,11,13-14,23H2,1H3,(H,25,26)/t15?,18?,20-,22+/m0/s1.
What are the key properties of (2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid?
(2R,3R)-3-amino-4-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid has a molecular weight of 422.59 g/mol, XLogP of 3.26, 11 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-(2-cyclopropylethylsulfanyl)-2-hydroxy-2-[[4-(4-methylcyclohexyl)oxy-2-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 130184989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).