(3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide

C18H29N3O2S — CID 70052517

IUPAC(3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide
SMILESCc1ccc(N(N)C(=O)C(O)[C@H](N)CSCC2CCCCC2)cc1
InChIInChI=1S/C18H29N3O2S/c1-13-7-9-15(10-8-13)21(20)18(23)17(22)16(19)12-24-11-14-5-3-2-4-6-14/h7-10,14,16-17,22H,2-6,11-12,19-20H2,1H3/t16-,17?/m1/s1
InChIKeyMFAJZMCDRBHNJR-TZHYSIJRSA-N
MW351.52 g/mol
LogP2.20
Rot. Bonds7

About (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide

(3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide (PubChem CID 70052517) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide.

Molecular Properties

Compound Name(3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide
PubChem CID70052517
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name(3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide
SMILESCc1ccc(N(N)C(=O)C(O)[C@H](N)CSCC2CCCCC2)cc1
InChIInChI=1S/C18H29N3O2S/c1-13-7-9-15(10-8-13)21(20)18(23)17(22)16(19)12-24-11-14-5-3-2-4-6-14/h7-10,14,16-17,22H,2-6,11-12,19-20H2,1H3/t16-,17?/m1/s1
InChIKeyMFAJZMCDRBHNJR-TZHYSIJRSA-N
XLogP2.20
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide?
The IUPAC name of (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide (CID 70052517) is (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide.
What is the SMILES notation for (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide?
The canonical SMILES for (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide is Cc1ccc(N(N)C(=O)C(O)[C@H](N)CSCC2CCCCC2)cc1.
What is the InChIKey of (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide?
The InChIKey is MFAJZMCDRBHNJR-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-13-7-9-15(10-8-13)21(20)18(23)17(22)16(19)12-24-11-14-5-3-2-4-6-14/h7-10,14,16-17,22H,2-6,11-12,19-20H2,1H3/t16-,17?/m1/s1.
What are the key properties of (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide?
(3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide has a molecular weight of 351.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(cyclohexylmethylsulfanyl)-2-hydroxy-N-(4-methylphenyl)butanehydrazide is sourced from PubChem (CID 70052517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).