(2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid

C8H8Cl3N3O4S — CID 22819001

IUPAC(2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
SMILESN[C@H](C(=O)O)c1csc(NC(=O)OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C8H8Cl3N3O4S/c9-8(10,11)2-18-7(17)14-6-13-3(1-19-6)4(12)5(15)16/h1,4H,2,12H2,(H,15,16)(H,13,14,17)/t4-/m0/s1
InChIKeyMMGKWEFIKCIMIU-BYPYZUCNSA-N
MW348.60 g/mol
LogP2.15
Rot. Bonds4

About (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid

(2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 22819001) has the molecular formula C8H8Cl3N3O4S and a molecular weight of 348.60 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
PubChem CID22819001
Molecular FormulaC8H8Cl3N3O4S
Molecular Weight348.60 g/mol
Exact Mass346.93
IUPAC Name(2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
SMILESN[C@H](C(=O)O)c1csc(NC(=O)OCC(Cl)(Cl)Cl)n1
InChIInChI=1S/C8H8Cl3N3O4S/c9-8(10,11)2-18-7(17)14-6-13-3(1-19-6)4(12)5(15)16/h1,4H,2,12H2,(H,15,16)(H,13,14,17)/t4-/m0/s1
InChIKeyMMGKWEFIKCIMIU-BYPYZUCNSA-N
XLogP2.15
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]carbamate
CID 64556710
2-amino-2-[2-(3-methylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527323
2-amino-2-[2-(2,2-dimethylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 103466449
2-hydroxy-2-[2-(prop-2-enoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
CID 87641896
2-amino-2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 104528096
2-amino-2-[2-(3,3-dimethylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104830469
2-amino-2-[2-(butan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527337
2-amino-2-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 104528076
2-amino-2-[2-(pentan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527355
2-amino-2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 104527437
2-amino-2-[2-[(4-ethylcyclohexyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 104527741
2-amino-2-[2-(4-methylsulfinylbutan-2-ylamino)-1,3-thiazol-4-yl]acetic acid
CID 113493775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid (CID 22819001) is (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid is N[C@H](C(=O)O)c1csc(NC(=O)OCC(Cl)(Cl)Cl)n1.
What is the InChIKey of (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MMGKWEFIKCIMIU-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H8Cl3N3O4S/c9-8(10,11)2-18-7(17)14-6-13-3(1-19-6)4(12)5(15)16/h1,4H,2,12H2,(H,15,16)(H,13,14,17)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?
(2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 348.60 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[2-(2,2,2-trichloroethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 22819001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).