(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid

C18H23N3O5 — CID 120694664

IUPAC(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CN1Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C18H23N3O5/c1-11(2)7-14(18(25)26)20-15(22)8-19-16(23)10-21-9-12-5-3-4-6-13(12)17(21)24/h3-6,11,14H,7-10H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)/t14-/m0/s1
InChIKeyUUJKFACWRFLRRA-AWEZNQCLSA-N
MW361.40 g/mol
LogP0.37
Rot. Bonds8

About (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 120694664) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid
PubChem CID120694664
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)CN1Cc2ccccc2C1=O)C(=O)O
InChIInChI=1S/C18H23N3O5/c1-11(2)7-14(18(25)26)20-15(22)8-19-16(23)10-21-9-12-5-3-4-6-13(12)17(21)24/h3-6,11,14H,7-10H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)/t14-/m0/s1
InChIKeyUUJKFACWRFLRRA-AWEZNQCLSA-N
XLogP0.37
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]butanoic acid
CID 119224085
(2S)-4-methyl-2-[[(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)butanoylamino]-3-phenylpropanoyl]amino]pentanoic acid
CID 70090921
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2S)-2-[[2-[(2-benzamidoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695696
2-methyl-2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]propanoic acid
CID 119187853
(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695239
N-[(4-fluorophenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905972
(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid
CID 7097199
(2S)-4-methyl-2-[[2-[(3-phenylfuran-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695237
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871
(2S)-4-methyl-2-[[2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
CID 120695655
N-(2-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905924

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid (CID 120694664) is (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)CN1Cc2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid?
The InChIKey is UUJKFACWRFLRRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-11(2)7-14(18(25)26)20-15(22)8-19-16(23)10-21-9-12-5-3-4-6-13(12)17(21)24/h3-6,11,14H,7-10H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 361.40 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[2-(3-oxo-1H-isoindol-2-yl)acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).