(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid

C12H17N3O5S — CID 107839056

IUPAC(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
SMILESCc1ncc(CNC(=O)N[C@H](CCCC(=O)O)C(=O)O)s1
InChIInChI=1S/C12H17N3O5S/c1-7-13-5-8(21-7)6-14-12(20)15-9(11(18)19)3-2-4-10(16)17/h5,9H,2-4,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m1/s1
InChIKeyYKEWZVIOVXMGDW-SECBINFHSA-N
MW315.35 g/mol
LogP0.96
Rot. Bonds8

About (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid

(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid (PubChem CID 107839056) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
PubChem CID107839056
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid
SMILESCc1ncc(CNC(=O)N[C@H](CCCC(=O)O)C(=O)O)s1
InChIInChI=1S/C12H17N3O5S/c1-7-13-5-8(21-7)6-14-12(20)15-9(11(18)19)3-2-4-10(16)17/h5,9H,2-4,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m1/s1
InChIKeyYKEWZVIOVXMGDW-SECBINFHSA-N
XLogP0.96
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanoic acid
CID 82848419
2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]butanoic acid
CID 54962423
(2S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]propanoic acid
CID 54962472
(2R)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]hexanedioic acid
CID 106374611
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
CID 107839059
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]hexanoic acid
CID 103243285
(2S)-2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106374550
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543
5-(2-methyl-1,3-thiazol-5-yl)pentanoic acid
CID 21405586
5-[(5-methyl-1,3-thiazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 114128702
1-[1-(2-methylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86841602

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid?
The IUPAC name of (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid (CID 107839056) is (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid?
The canonical SMILES for (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid is Cc1ncc(CNC(=O)N[C@H](CCCC(=O)O)C(=O)O)s1.
What is the InChIKey of (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid?
The InChIKey is YKEWZVIOVXMGDW-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-7-13-5-8(21-7)6-14-12(20)15-9(11(18)19)3-2-4-10(16)17/h5,9H,2-4,6H2,1H3,(H,16,17)(H,18,19)(H2,14,15,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid?
(2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid has a molecular weight of 315.35 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]hexanedioic acid is sourced from PubChem (CID 107839056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).