(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid

C11H17N3O3S — CID 107566965

IUPAC(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCc1nccs1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-2-3-8(10(15)16)14-11(17)13-5-4-9-12-6-7-18-9/h6-8H,2-5H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyLJTDLNURYVADFX-QMMMGPOBSA-N
MW271.34 g/mol
LogP1.24
Rot. Bonds7

About (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid

(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 107566965) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID107566965
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCc1nccs1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-2-3-8(10(15)16)14-11(17)13-5-4-9-12-6-7-18-9/h6-8H,2-5H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1
InChIKeyLJTDLNURYVADFX-QMMMGPOBSA-N
XLogP1.24
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-hydroxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 63240719
5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 81082251
2-(2-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 61183979
2-amino-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 63239940
(2R)-2-(1,3-thiazol-2-ylmethylcarbamoylamino)hexanedioic acid
CID 107839059
2-methyl-3-(methylamino)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide;dihydrochloride
CID 119860322
(2S)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 107567139
(2S)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoylamino]hexanoic acid
CID 106038811
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
(2R)-2-(pyrimidin-4-ylmethylcarbamoylamino)pentanoic acid
CID 114111844
4-methoxy-2-[3-(1,3-thiazol-2-yl)propanoylamino]butanoic acid
CID 120702808
(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 107566702

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid (CID 107566965) is (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCCc1nccs1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is LJTDLNURYVADFX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-3-8(10(15)16)14-11(17)13-5-4-9-12-6-7-18-9/h6-8H,2-5H2,1H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid?
(2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 107566965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).