4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid

C18H27NO5S — CID 103033885

IUPAC4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOC(C)(C)CCSCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO5S/c1-18(2,23-3)10-12-25-11-9-15(16(20)21)19-17(22)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyIYMQEGHOKSTUHB-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.30
Rot. Bonds11

About 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid

4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 103033885) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID103033885
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOC(C)(C)CCSCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO5S/c1-18(2,23-3)10-12-25-11-9-15(16(20)21)19-17(22)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyIYMQEGHOKSTUHB-UHFFFAOYSA-N
XLogP3.30
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103180018
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-(phenylmethoxycarbonylamino)ethylsulfanyl]butanoic acid
CID 70452406
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103002945
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid (CID 103033885) is 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid is COC(C)(C)CCSCCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is IYMQEGHOKSTUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-18(2,23-3)10-12-25-11-9-15(16(20)21)19-17(22)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid?
4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 369.48 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103033885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).