methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid

C22H40N4O5S — CID 70075528

IUPACmethyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid
SMILESCCCN(Cc1csc(C(C)C)n1)C(=O)N[C@H](C(=O)O)C(C)C.COC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C16H27N3O3S.C6H13NO2/c1-6-7-19(8-12-9-23-14(17-12)11(4)5)16(22)18-13(10(2)3)15(20)21;1-4(2)5(7)6(8)9-3/h9-11,13H,6-8H2,1-5H3,(H,18,22)(H,20,21);4-5H,7H2,1-3H3/t13-;5-/m00/s1
InChIKeyNTUAJBCGOPHEIE-NPWGDTHSSA-N
MW472.65 g/mol
LogP3.44
Rot. Bonds10

About methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid

methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid (PubChem CID 70075528) has the molecular formula C22H40N4O5S and a molecular weight of 472.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid
PubChem CID70075528
Molecular FormulaC22H40N4O5S
Molecular Weight472.65 g/mol
Exact Mass472.27
IUPAC Namemethyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid
SMILESCCCN(Cc1csc(C(C)C)n1)C(=O)N[C@H](C(=O)O)C(C)C.COC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C16H27N3O3S.C6H13NO2/c1-6-7-19(8-12-9-23-14(17-12)11(4)5)16(22)18-13(10(2)3)15(20)21;1-4(2)5(7)6(8)9-3/h9-11,13H,6-8H2,1-5H3,(H,18,22)(H,20,21);4-5H,7H2,1-3H3/t13-;5-/m00/s1
InChIKeyNTUAJBCGOPHEIE-NPWGDTHSSA-N
XLogP3.44
TPSA134.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoate
CID 10616209
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]propanoic acid
CID 71132367
methyl (2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 59131480
(2S)-2-[[ethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 10614110
methyl 3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 72525208
methyl (2S)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoate
CID 118297816
methyl (2S)-3-methyl-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoate
CID 54275115
2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 18759069
methyl (2S)-3-methyl-2-[[methyl-[[2-(1-oxopropan-2-yl)-1,3-thiazol-4-yl]methyl]carbamoyl]amino]butanoate
CID 59131376
(2S)-2-[[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 10568234
(2S)-3-methyl-N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanamide
CID 71076126
methyl (2S)-2-[[cyclopropyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate
CID 10663834

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid?
The IUPAC name of methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid (CID 70075528) is methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid?
The canonical SMILES for methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid is CCCN(Cc1csc(C(C)C)n1)C(=O)N[C@H](C(=O)O)C(C)C.COC(=O)[C@@H](N)C(C)C.
What is the InChIKey of methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid?
The InChIKey is NTUAJBCGOPHEIE-NPWGDTHSSA-N. The full InChI is InChI=1S/C16H27N3O3S.C6H13NO2/c1-6-7-19(8-12-9-23-14(17-12)11(4)5)16(22)18-13(10(2)3)15(20)21;1-4(2)5(7)6(8)9-3/h9-11,13H,6-8H2,1-5H3,(H,18,22)(H,20,21);4-5H,7H2,1-3H3/t13-;5-/m00/s1.
What are the key properties of methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid?
methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid has a molecular weight of 472.65 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-methylbutanoate;(2S)-3-methyl-2-[[(2-propan-2-yl-1,3-thiazol-4-yl)methyl-propylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 70075528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).