5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid

C13H21N3O4S — CID 81085401

IUPAC5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid
SMILESCOCCCC(NC(=O)N(C)Cc1scnc1C)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-9-11(21-8-14-9)7-16(2)13(19)15-10(12(17)18)5-4-6-20-3/h8,10H,4-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXHKRHDQLJDIPNP-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.47
Rot. Bonds8

About 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid

5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid (PubChem CID 81085401) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid
PubChem CID81085401
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid
SMILESCOCCCC(NC(=O)N(C)Cc1scnc1C)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-9-11(21-8-14-9)7-16(2)13(19)15-10(12(17)18)5-4-6-20-3/h8,10H,4-7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXHKRHDQLJDIPNP-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]pentanoic acid
CID 81081279
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
2-[[benzyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81085362
2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]-5-methoxypentanoic acid
CID 81085623
2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-5-methoxypentanoic acid
CID 81084763
5-methoxy-2-[[methyl(pentyl)carbamoyl]amino]pentanoic acid
CID 81085427
4-methoxy-2-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 62480404
5-methoxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]pentanoic acid
CID 81081490
2-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 63837959
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
CID 79413835
(2R)-2-[[3-methoxypropyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566916

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid (CID 81085401) is 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid is COCCCC(NC(=O)N(C)Cc1scnc1C)C(=O)O.
What is the InChIKey of 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid?
The InChIKey is XHKRHDQLJDIPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9-11(21-8-14-9)7-16(2)13(19)15-10(12(17)18)5-4-6-20-3/h8,10H,4-7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid?
5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid has a molecular weight of 315.40 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 81085401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).