tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate

C28H41NO5S — CID 70043064

IUPACtert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@@H](CSCC(CO)OC)Cc1cccc2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C28H41NO5S/c1-6-7-15-25(27(32)34-28(2,3)4)29-26(31)22(18-35-19-23(17-30)33-5)16-21-13-10-12-20-11-8-9-14-24(20)21/h8-14,22-23,25,30H,6-7,15-19H2,1-5H3,(H,29,31)/t22-,23?,25+/m1/s1
InChIKeyYVYUPZOWYHBYSU-XOTJBQCQSA-N
MW503.71 g/mol
LogP4.76
Rot. Bonds14

About tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate

tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate (PubChem CID 70043064) has the molecular formula C28H41NO5S and a molecular weight of 503.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
PubChem CID70043064
Molecular FormulaC28H41NO5S
Molecular Weight503.71 g/mol
Exact Mass503.27
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@@H](CSCC(CO)OC)Cc1cccc2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C28H41NO5S/c1-6-7-15-25(27(32)34-28(2,3)4)29-26(31)22(18-35-19-23(17-30)33-5)16-21-13-10-12-20-11-8-9-14-24(20)21/h8-14,22-23,25,30H,6-7,15-19H2,1-5H3,(H,29,31)/t22-,23?,25+/m1/s1
InChIKeyYVYUPZOWYHBYSU-XOTJBQCQSA-N
XLogP4.76
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.71
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041348
tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 22853890
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70044024
tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041703
tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041614
(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid
CID 10091476
tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate
CID 67764218
benzyl (3S)-4-[[(2S)-1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-4-oxobutanoate
CID 10484490
tert-butyl (2S)-6-amino-2-(naphthalene-1-carbonylamino)hexanoate
CID 102277216
(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
CID 15708159
tert-butyl N-(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)carbamate;ethoxymethoxyethane
CID 70370260
(3S)-3-[[(2S)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-4-[[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
CID 118719290

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate (CID 70043064) is tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@@H](CSCC(CO)OC)Cc1cccc2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The InChIKey is YVYUPZOWYHBYSU-XOTJBQCQSA-N. The full InChI is InChI=1S/C28H41NO5S/c1-6-7-15-25(27(32)34-28(2,3)4)29-26(31)22(18-35-19-23(17-30)33-5)16-21-13-10-12-20-11-8-9-14-24(20)21/h8-14,22-23,25,30H,6-7,15-19H2,1-5H3,(H,29,31)/t22-,23?,25+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate has a molecular weight of 503.71 g/mol, XLogP of 4.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate is sourced from PubChem (CID 70043064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).