2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid

C20H35N3O7S — CID 71245732

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H35N3O7S/c1-19(2,3)29-17(27)22-13(16(25)26)9-7-8-10-21-15(24)14-11-31-12-23(14)18(28)30-20(4,5)6/h13-14H,7-12H2,1-6H3,(H,21,24)(H,22,27)(H,25,26)/t13?,14-/m1/s1
InChIKeyIVGZSQZVFYHPRF-ARLHGKGLSA-N
MW461.58 g/mol
LogP2.56
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid (PubChem CID 71245732) has the molecular formula C20H35N3O7S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid
PubChem CID71245732
Molecular FormulaC20H35N3O7S
Molecular Weight461.58 g/mol
Exact Mass461.22
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCCCNC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H35N3O7S/c1-19(2,3)29-17(27)22-13(16(25)26)9-7-8-10-21-15(24)14-11-31-12-23(14)18(28)30-20(4,5)6/h13-14H,7-12H2,1-6H3,(H,21,24)(H,22,27)(H,25,26)/t13?,14-/m1/s1
InChIKeyIVGZSQZVFYHPRF-ARLHGKGLSA-N
XLogP2.56
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

Lys-Met-Lys
CID 444441
4-[[[(2S)-3-methyl-2-[[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 666241
(2S,4S)-4-amino-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
CID 44429284
Bax inhibitor peptide V5
CID 10129115
(2S)-2-amino-6-[(4R)-4-[[(1R)-1-carboxy-2-methylpropyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidin-3-yl]-6-oxohexanoic acid
CID 44299657
Boc-Met-Pro-OH
CID 11902924
Ac-D-Cys(Acm)-D-Ala-D-Orn(Boc)(Boc)-OH
CID 134347213
(2S)-2-amino-6-{[(4R)-1,3-thiazolidin-4-yl]formamido}hexanoic acid
CID 51356440
Lys-Met-Pro
CID 145456736
Lys-Pro-Met
CID 145456759
Met-Lys-Lys
CID 145457002
Met-Lys-Pro
CID 145457004

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid (CID 71245732) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid is CC(C)(C)OC(=O)NC(CCCCNC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid?
The InChIKey is IVGZSQZVFYHPRF-ARLHGKGLSA-N. The full InChI is InChI=1S/C20H35N3O7S/c1-19(2,3)29-17(27)22-13(16(25)26)9-7-8-10-21-15(24)14-11-31-12-23(14)18(28)30-20(4,5)6/h13-14H,7-12H2,1-6H3,(H,21,24)(H,22,27)(H,25,26)/t13?,14-/m1/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid has a molecular weight of 461.58 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 71245732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).