(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C19H29NO4S — CID 11003102

IUPAC(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1ccc(CSCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C19H29NO4S/c1-14-8-10-15(11-9-14)13-25-12-6-5-7-16(17(21)22)20-18(23)24-19(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyWSXYNHOIJYKIGH-INIZCTEOSA-N
MW367.51 g/mol
LogP4.38
Rot. Bonds9

About (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 11003102) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID11003102
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1ccc(CSCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C19H29NO4S/c1-14-8-10-15(11-9-14)13-25-12-6-5-7-16(17(21)22)20-18(23)24-19(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyWSXYNHOIJYKIGH-INIZCTEOSA-N
XLogP4.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)propanoic acid;4-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 70198385
ethane;3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 176967438
(2S)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154814740
(2S)-4-[3-(4-methylphenyl)sulfonyloxypropylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87113641
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 11003102) is (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is Cc1ccc(CSCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is WSXYNHOIJYKIGH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-14-8-10-15(11-9-14)13-25-12-6-5-7-16(17(21)22)20-18(23)24-19(2,3)4/h8-11,16H,5-7,12-13H2,1-4H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 367.51 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(4-methylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 11003102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).