(2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C16H28N2O5S2 — CID 101267632

IUPAC(2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)C1(C)SCCS1)C(=O)O
InChIInChI=1S/C16H28N2O5S2/c1-15(2,3)23-14(22)18-11(12(19)20)7-5-6-8-17-13(21)16(4)24-9-10-25-16/h11H,5-10H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1
InChIKeyZXOWAOHAEHEXPC-NSHDSACASA-N
MW392.54 g/mol
LogP2.45
Rot. Bonds8

About (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 101267632) has the molecular formula C16H28N2O5S2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID101267632
Molecular FormulaC16H28N2O5S2
Molecular Weight392.54 g/mol
Exact Mass392.14
IUPAC Name(2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)C1(C)SCCS1)C(=O)O
InChIInChI=1S/C16H28N2O5S2/c1-15(2,3)23-14(22)18-11(12(19)20)7-5-6-8-17-13(21)16(4)24-9-10-25-16/h11H,5-10H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1
InChIKeyZXOWAOHAEHEXPC-NSHDSACASA-N
XLogP2.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 87085942
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(prop-2-enoylamino)hexanoic acid
CID 86044187
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(pent-4-ynoylamino)hexanoic acid
CID 86663654
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;N-cyclohexylcyclohexanamine
CID 12017189
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 101267632) is (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)C1(C)SCCS1)C(=O)O.
What is the InChIKey of (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is ZXOWAOHAEHEXPC-NSHDSACASA-N. The full InChI is InChI=1S/C16H28N2O5S2/c1-15(2,3)23-14(22)18-11(12(19)20)7-5-6-8-17-13(21)16(4)24-9-10-25-16/h11H,5-10H2,1-4H3,(H,17,21)(H,18,22)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 392.54 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-methyl-1,3-dithiolane-2-carbonyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 101267632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).