(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid

C19H23N3O5S — CID 7094043

IUPAC(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)O
InChIInChI=1S/C19H23N3O5S/c1-9(14(23)21-10(2)18(26)27)20-15(24)13-19(3,4)28-17-12-8-6-5-7-11(12)16(25)22(13)17/h5-10,13,17H,1-4H3,(H,20,24)(H,21,23)(H,26,27)/t9-,10-,13+,17-/m0/s1
InChIKeyPPXBNKSAYXGKND-MHMOXLGJSA-N
MW405.48 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid (PubChem CID 7094043) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
PubChem CID7094043
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)O
InChIInChI=1S/C19H23N3O5S/c1-9(14(23)21-10(2)18(26)27)20-15(24)13-19(3,4)28-17-12-8-6-5-7-11(12)16(25)22(13)17/h5-10,13,17H,1-4H3,(H,20,24)(H,21,23)(H,26,27)/t9-,10-,13+,17-/m0/s1
InChIKeyPPXBNKSAYXGKND-MHMOXLGJSA-N
XLogP1.13
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[2-[(2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl)amino]propanoylamino]-3-hydroxybutanoic acid
CID 4966657
(3R,9bS)-2,2-dimethyl-5-oxo-N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 41074308
(3S,9bS)-N-[(2S)-1-[[(2S)-1-hydroxypropan-2-yl]amino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 163023250
N-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4964997
(2S)-2-[[(2S,3S)-2-[[(3S,9bR)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 124861372
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(1S)-1-phenylethyl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7734550
(3R,9bR)-2,2-dimethyl-5-oxo-N-[(2S)-4-phenylbutan-2-yl]-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7092723
(2S,3R)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]-3-methylpentanoic acid
CID 7094693
(3R,9bR)-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40962855
(3R,9bS)-N-[(1S)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxo-1-phenylethyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853691
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4970576
(3R,9bR)-2,2-dimethyl-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853463

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid (CID 7094043) is (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is PPXBNKSAYXGKND-MHMOXLGJSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-9(14(23)21-10(2)18(26)27)20-15(24)13-19(3,4)28-17-12-8-6-5-7-11(12)16(25)22(13)17/h5-10,13,17H,1-4H3,(H,20,24)(H,21,23)(H,26,27)/t9-,10-,13+,17-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 405.48 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(3R,9bS)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carbonyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 7094043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).