4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

C18H27NO6S — CID 103180018

IUPAC4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCCCOCCSCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO6S/c1-23-9-5-10-24-11-13-26-12-8-16(17(20)21)19-18(22)25-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,19,22)(H,20,21)
InChIKeyMKVAZSSAPBPJES-UHFFFAOYSA-N
MW385.48 g/mol
LogP2.54
Rot. Bonds14

About 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 103180018) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID103180018
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCCCOCCSCCC(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO6S/c1-23-9-5-10-24-11-13-26-12-8-16(17(20)21)19-18(22)25-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,19,22)(H,20,21)
InChIKeyMKVAZSSAPBPJES-UHFFFAOYSA-N
XLogP2.54
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103033885
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
4-[2-(1-methylpyrazol-4-yl)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103002945
4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 113236013
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 103180018) is 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid is COCCCOCCSCCC(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is MKVAZSSAPBPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-23-9-5-10-24-11-13-26-12-8-16(17(20)21)19-18(22)25-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 385.48 g/mol, XLogP of 2.54, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxypropoxy)ethylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103180018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).