(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid

C13H21N3O4S — CID 126762096

IUPAC(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCC(C)COC[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-9(2)6-20-7-11(12(17)18)15-13(19)16(3)5-10-4-14-8-21-10/h4,8-9,11H,5-7H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyMGSMYHSXYGJRAV-NSHDSACASA-N
MW315.40 g/mol
LogP1.41
Rot. Bonds8

About (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid

(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 126762096) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID126762096
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCC(C)COC[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-9(2)6-20-7-11(12(17)18)15-13(19)16(3)5-10-4-14-8-21-10/h4,8-9,11H,5-7H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyMGSMYHSXYGJRAV-NSHDSACASA-N
XLogP1.41
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoate
CID 126762095
(2S)-4-hydroxy-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoic acid
CID 59721295
methyl (2S)-3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoate
CID 59721323
1,3-thiazol-5-ylmethyl N-[5-[[3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126603518
1,3-thiazol-5-ylmethyl N-[5-[[2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-3-(2-methylpropoxy)propanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 126603516
(2R)-2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 78976487
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721345
3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid
CID 145463170
2-methylpropyl 4-[[(2R,5R)-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxobutanoate
CID 134251350
2-[propan-2-yl(1,3-thiazol-5-ylmethyl)amino]acetic acid
CID 66568739
2-methylpropyl (3S)-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-4-[[(2S,5R)-6-phenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]butanoate
CID 126762192
1,3-thiazol-5-ylmethyl N-[(3R)-6-[[(2S)-3-hydroxy-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoyl]amino]octan-3-yl]carbamate
CID 155065689

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid (CID 126762096) is (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid is CC(C)COC[C@H](NC(=O)N(C)Cc1cncs1)C(=O)O.
What is the InChIKey of (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is MGSMYHSXYGJRAV-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9(2)6-20-7-11(12(17)18)15-13(19)16(3)5-10-4-14-8-21-10/h4,8-9,11H,5-7H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid?
(2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 315.40 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-methylpropoxy)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 126762096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).