(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid

C13H22N4O3S — CID 106262198

IUPAC(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
SMILESCC(C)Cc1nnc(NC(=O)N[C@H](CC(C)C)C(=O)O)s1
InChIInChI=1S/C13H22N4O3S/c1-7(2)5-9(11(18)19)14-12(20)15-13-17-16-10(21-13)6-8(3)4/h7-9H,5-6H2,1-4H3,(H,18,19)(H2,14,15,17,20)/t9-/m1/s1
InChIKeyDDXFCSBIKZJGAE-SECBINFHSA-N
MW314.41 g/mol
LogP2.36
Rot. Bonds7

About (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid

(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid (PubChem CID 106262198) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
PubChem CID106262198
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
SMILESCC(C)Cc1nnc(NC(=O)N[C@H](CC(C)C)C(=O)O)s1
InChIInChI=1S/C13H22N4O3S/c1-7(2)5-9(11(18)19)14-12(20)15-13-17-16-10(21-13)6-8(3)4/h7-9H,5-6H2,1-4H3,(H,18,19)(H2,14,15,17,20)/t9-/m1/s1
InChIKeyDDXFCSBIKZJGAE-SECBINFHSA-N
XLogP2.36
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
CID 104873953
3,3-dimethyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]butanoic acid
CID 106262263
2-methyl-3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]propanoic acid
CID 106262182
3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262242
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 825378
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 78976406
(2S)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanedioic acid
CID 107642531
3-chloro-2-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 106260360
(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 61475554
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 9450377
(Z)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 24836004
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid (CID 106262198) is (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid is CC(C)Cc1nnc(NC(=O)N[C@H](CC(C)C)C(=O)O)s1.
What is the InChIKey of (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid?
The InChIKey is DDXFCSBIKZJGAE-SECBINFHSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-7(2)5-9(11(18)19)14-12(20)15-13-17-16-10(21-13)6-8(3)4/h7-9H,5-6H2,1-4H3,(H,18,19)(H2,14,15,17,20)/t9-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid?
(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 106262198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).