2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate

C20H30NO7S- — CID 140635644

IUPAC2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate
SMILESCC(C)OCC(O)COCC(O)CSCCC(NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H31NO7S/c1-14(2)28-12-16(22)10-27-11-17(23)13-29-9-8-18(20(25)26)21-19(24)15-6-4-3-5-7-15/h3-7,14,16-18,22-23H,8-13H2,1-2H3,(H,21,24)(H,25,26)/p-1
InChIKeyDEKFFCAVIFJUFM-UHFFFAOYSA-M
MW428.53 g/mol
LogP-0.18
Rot. Bonds15

About 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate

2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate (PubChem CID 140635644) has the molecular formula C20H30NO7S- and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate.

Molecular Properties

Compound Name2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate
PubChem CID140635644
Molecular FormulaC20H30NO7S-
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC Name2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate
SMILESCC(C)OCC(O)COCC(O)CSCCC(NC(=O)c1ccccc1)C(=O)[O-]
InChIInChI=1S/C20H31NO7S/c1-14(2)28-12-16(22)10-27-11-17(23)13-29-9-8-18(20(25)26)21-19(24)15-6-4-3-5-7-15/h3-7,14,16-18,22-23H,8-13H2,1-2H3,(H,21,24)(H,25,26)/p-1
InChIKeyDEKFFCAVIFJUFM-UHFFFAOYSA-M
XLogP-0.18
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(dimethylamino)ethylamino]-4-(2-hydroxy-3-methoxypropyl)sulfanyl-1-oxobutan-2-yl]benzamide
CID 58687320
2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-methoxypropoxy)propoxy]butanoic acid
CID 154613203
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
(2S)-5-azaniumyl-2-benzamidopentanoate
CID 7016390
[(1R)-1-cyanoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191159
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 6993422
(2R)-2-benzamido-5-(diaminomethylideneazaniumyl)pentanoate
CID 7005101
prop-2-enyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 135012368
(4S)-6-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propyl]sulfanyl-2-methyl-4-(propan-2-ylamino)hexan-3-one
CID 169026533
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate?
The IUPAC name of 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate (CID 140635644) is 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate.
What is the SMILES notation for 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate?
The canonical SMILES for 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate is CC(C)OCC(O)COCC(O)CSCCC(NC(=O)c1ccccc1)C(=O)[O-].
What is the InChIKey of 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate?
The InChIKey is DEKFFCAVIFJUFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H31NO7S/c1-14(2)28-12-16(22)10-27-11-17(23)13-29-9-8-18(20(25)26)21-19(24)15-6-4-3-5-7-15/h3-7,14,16-18,22-23H,8-13H2,1-2H3,(H,21,24)(H,25,26)/p-1.
What are the key properties of 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate?
2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate has a molecular weight of 428.53 g/mol, XLogP of -0.18, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-4-[2-hydroxy-3-(2-hydroxy-3-propan-2-yloxypropoxy)propyl]sulfanylbutanoate is sourced from PubChem (CID 140635644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).