(2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid

C16H29N3O3S — CID 70064964

IUPAC(2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(CC)C1SC=C(CNC(=O)N[C@H](C(=O)O)C(C)C)N1C
InChIInChI=1S/C16H29N3O3S/c1-6-11(7-2)14-19(5)12(9-23-14)8-17-16(22)18-13(10(3)4)15(20)21/h9-11,13-14H,6-8H2,1-5H3,(H,20,21)(H2,17,18,22)/t13-,14?/m0/s1
InChIKeyBBDNSQIFSBLLQM-LSLKUGRBSA-N
MW343.49 g/mol
LogP2.68
Rot. Bonds8

About (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid

(2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 70064964) has the molecular formula C16H29N3O3S and a molecular weight of 343.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID70064964
Molecular FormulaC16H29N3O3S
Molecular Weight343.49 g/mol
Exact Mass343.19
IUPAC Name(2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(CC)C1SC=C(CNC(=O)N[C@H](C(=O)O)C(C)C)N1C
InChIInChI=1S/C16H29N3O3S/c1-6-11(7-2)14-19(5)12(9-23-14)8-17-16(22)18-13(10(3)4)15(20)21/h9-11,13-14H,6-8H2,1-5H3,(H,20,21)(H2,17,18,22)/t13-,14?/m0/s1
InChIKeyBBDNSQIFSBLLQM-LSLKUGRBSA-N
XLogP2.68
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid (CID 70064964) is (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is CCC(CC)C1SC=C(CNC(=O)N[C@H](C(=O)O)C(C)C)N1C.
What is the InChIKey of (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is BBDNSQIFSBLLQM-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H29N3O3S/c1-6-11(7-2)14-19(5)12(9-23-14)8-17-16(22)18-13(10(3)4)15(20)21/h9-11,13-14H,6-8H2,1-5H3,(H,20,21)(H2,17,18,22)/t13-,14?/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 343.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(3-methyl-2-pentan-3-yl-2H-1,3-thiazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 70064964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).