(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid

C16H30N2O5S — CID 59548988

IUPAC(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)S
InChIInChI=1S/C16H30N2O5S/c1-15(2,3)22-13(20)17-10-8-7-9-11(12(19)24)18-14(21)23-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,20)(H,18,21)(H,19,24)/t11-/m0/s1
InChIKeyXACSAGHBBQZGGX-NSHDSACASA-N
MW362.49 g/mol
LogP3.03
Rot. Bonds7

About (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid

(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid (PubChem CID 59548988) has the molecular formula C16H30N2O5S and a molecular weight of 362.49 g/mol. Its IUPAC name is (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid.

Molecular Properties

Compound Name(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
PubChem CID59548988
Molecular FormulaC16H30N2O5S
Molecular Weight362.49 g/mol
Exact Mass362.19
IUPAC Name(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)S
InChIInChI=1S/C16H30N2O5S/c1-15(2,3)22-13(20)17-10-8-7-9-11(12(19)24)18-14(21)23-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,20)(H,18,21)(H,19,24)/t11-/m0/s1
InChIKeyXACSAGHBBQZGGX-NSHDSACASA-N
XLogP3.03
TPSA93.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[(2S)-1-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-sulfanylidenehexan-2-yl]carbamate
CID 87186009
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
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 121313413
2-(tert-butylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87355340
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
(2S)-2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 7019609

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid?
The IUPAC name of (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid (CID 59548988) is (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid.
What is the SMILES notation for (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid?
The canonical SMILES for (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)S.
What is the InChIKey of (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid?
The InChIKey is XACSAGHBBQZGGX-NSHDSACASA-N. The full InChI is InChI=1S/C16H30N2O5S/c1-15(2,3)22-13(20)17-10-8-7-9-11(12(19)24)18-14(21)23-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,20)(H,18,21)(H,19,24)/t11-/m0/s1.
What are the key properties of (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid?
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid has a molecular weight of 362.49 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid is sourced from PubChem (CID 59548988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).