[2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C18H32N2O6S — CID 54545330

IUPAC[2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)OC(=O)CSC1CCCCO1
InChIInChI=1S/C18H32N2O6S/c1-18(2,3)26-17(23)20-10-6-4-8-13(19)16(22)25-14(21)12-27-15-9-5-7-11-24-15/h13,15H,4-12,19H2,1-3H3,(H,20,23)/t13-,15?/m0/s1
InChIKeyZGDDHKSKEKNNGZ-CFMCSPIPSA-N
MW404.53 g/mol
LogP2.34
Rot. Bonds9

About [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 54545330) has the molecular formula C18H32N2O6S and a molecular weight of 404.53 g/mol. Its IUPAC name is [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name[2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID54545330
Molecular FormulaC18H32N2O6S
Molecular Weight404.53 g/mol
Exact Mass404.20
IUPAC Name[2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)OC(=O)CSC1CCCCO1
InChIInChI=1S/C18H32N2O6S/c1-18(2,3)26-17(23)20-10-6-4-8-13(19)16(22)25-14(21)12-27-15-9-5-7-11-24-15/h13,15H,4-12,19H2,1-3H3,(H,20,23)/t13-,15?/m0/s1
InChIKeyZGDDHKSKEKNNGZ-CFMCSPIPSA-N
XLogP2.34
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
methyl (2R)-2-[[(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-cyclohexylpropanoate
CID 10811693
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135385560
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
prop-2-enyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 91979202
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 54545330) is [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)OC(=O)CSC1CCCCO1.
What is the InChIKey of [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is ZGDDHKSKEKNNGZ-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H32N2O6S/c1-18(2,3)26-17(23)20-10-6-4-8-13(19)16(22)25-14(21)12-27-15-9-5-7-11-24-15/h13,15H,4-12,19H2,1-3H3,(H,20,23)/t13-,15?/m0/s1.
What are the key properties of [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
[2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 404.53 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-2-ylsulfanyl)acetyl] (2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 54545330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).