(2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid

C14H23N3O3S — CID 25209011

IUPAC(2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1sc([C@@H](N)C(C)C)nc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H23N3O3S/c1-6(2)9(15)13-17-11(8(5)21-13)12(18)16-10(7(3)4)14(19)20/h6-7,9-10H,15H2,1-5H3,(H,16,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyQCTZVNBFFOYPOY-UWVGGRQHSA-N
MW313.42 g/mol
LogP1.95
Rot. Bonds6

About (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 25209011) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID25209011
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name(2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1sc([C@@H](N)C(C)C)nc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H23N3O3S/c1-6(2)9(15)13-17-11(8(5)21-13)12(18)16-10(7(3)4)14(19)20/h6-7,9-10H,15H2,1-5H3,(H,16,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyQCTZVNBFFOYPOY-UWVGGRQHSA-N
XLogP1.95
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 25209011) is (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid is Cc1sc([C@@H](N)C(C)C)nc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is QCTZVNBFFOYPOY-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-6(2)9(15)13-17-11(8(5)21-13)12(18)16-10(7(3)4)14(19)20/h6-7,9-10H,15H2,1-5H3,(H,16,18)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 313.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1S)-1-amino-2-methylpropyl]-5-methyl-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 25209011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).