(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid

C18H23N3O6S — CID 58632921

IUPAC(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc2nc(NC(=O)C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)sc2c1
InChIInChI=1S/C18H23N3O6S/c1-9(2)6-12(16(23)24)19-13(17(25)26)8-15(22)21-18-20-11-5-4-10(27-3)7-14(11)28-18/h4-5,7,9,12-13,19H,6,8H2,1-3H3,(H,23,24)(H,25,26)(H,20,21,22)/t12-,13-/m0/s1
InChIKeyNPKYNXUCVVMMRK-STQMWFEESA-N
MW409.46 g/mol
LogP2.18
Rot. Bonds10

About (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid

(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid (PubChem CID 58632921) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
PubChem CID58632921
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc2nc(NC(=O)C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)sc2c1
InChIInChI=1S/C18H23N3O6S/c1-9(2)6-12(16(23)24)19-13(17(25)26)8-15(22)21-18-20-11-5-4-10(27-3)7-14(11)28-18/h4-5,7,9,12-13,19H,6,8H2,1-3H3,(H,23,24)(H,25,26)(H,20,21,22)/t12-,13-/m0/s1
InChIKeyNPKYNXUCVVMMRK-STQMWFEESA-N
XLogP2.18
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573069
2-[[1-carboxy-3-[(5,6-dichloro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573061
3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496132
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-piperidin-4-ylbutanamide;hydrochloride
CID 119669352
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
(2S)-2-amino-N-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-N-methylpropanamide
CID 134235960

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid (CID 58632921) is (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid is COc1ccc2nc(NC(=O)C[C@H](N[C@@H](CC(C)C)C(=O)O)C(=O)O)sc2c1.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
The InChIKey is NPKYNXUCVVMMRK-STQMWFEESA-N. The full InChI is InChI=1S/C18H23N3O6S/c1-9(2)6-12(16(23)24)19-13(17(25)26)8-15(22)21-18-20-11-5-4-10(27-3)7-14(11)28-18/h4-5,7,9,12-13,19H,6,8H2,1-3H3,(H,23,24)(H,25,26)(H,20,21,22)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid has a molecular weight of 409.46 g/mol, XLogP of 2.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 58632921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).