(4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

C25H35NO6S — CID 6336147

IUPAC(4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)/t22-/m1/s1
InChIKeyBBFYYYDDMZMPLX-JOCHJYFZSA-N
MW477.62 g/mol
LogP4.15
Rot. Bonds15

About (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

(4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (PubChem CID 6336147) has the molecular formula C25H35NO6S and a molecular weight of 477.62 g/mol. Its IUPAC name is (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
PubChem CID6336147
Molecular FormulaC25H35NO6S
Molecular Weight477.62 g/mol
Exact Mass477.22
IUPAC Name(4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)/t22-/m1/s1
InChIKeyBBFYYYDDMZMPLX-JOCHJYFZSA-N
XLogP4.15
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (CID 6336147) is (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is CCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The InChIKey is BBFYYYDDMZMPLX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H35NO6S/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28)/t22-/m1/s1.
What are the key properties of (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
(4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid has a molecular weight of 477.62 g/mol, XLogP of 4.15, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 6336147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).