(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide

C17H23N3O3 — CID 119798822

IUPAC(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(CC2CC(=O)NC2=O)cc1
InChIInChI=1S/C17H23N3O3/c1-10(2)7-14(18)17(23)19-13-5-3-11(4-6-13)8-12-9-15(21)20-16(12)22/h3-6,10,12,14H,7-9,18H2,1-2H3,(H,19,23)(H,20,21,22)/t12?,14-/m0/s1
InChIKeyJKCKACIBPGWRDG-PYMCNQPYSA-N
MW317.39 g/mol
LogP1.20
Rot. Bonds6

About (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide

(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide (PubChem CID 119798822) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide
PubChem CID119798822
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(CC2CC(=O)NC2=O)cc1
InChIInChI=1S/C17H23N3O3/c1-10(2)7-14(18)17(23)19-13-5-3-11(4-6-13)8-12-9-15(21)20-16(12)22/h3-6,10,12,14H,7-9,18H2,1-2H3,(H,19,23)(H,20,21,22)/t12?,14-/m0/s1
InChIKeyJKCKACIBPGWRDG-PYMCNQPYSA-N
XLogP1.20
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide
CID 119332298
2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-2-(oxan-4-yl)acetamide
CID 120794532
(2S)-N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-2-(3-methylbutoxy)propanamide
CID 98182993
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
N-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]cyclopropanecarboxamide
CID 61252642
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoate
CID 166212951
methyl (2R)-2-[[[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]carbamoylamino]methyl]-3-(4-hydroxyphenyl)propanoate
CID 97319229
2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-fluoro-4-methylbenzamide
CID 96507817
N-[4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-fluoro-4-methylbenzamide
CID 98518315
(2S)-2-amino-4-methyl-N-[4-(sulfamoylmethyl)phenyl]pentanamide;hydrochloride
CID 119701898
N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-5-fluoro-2-methylbenzamide
CID 56794258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide (CID 119798822) is (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1ccc(CC2CC(=O)NC2=O)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide?
The InChIKey is JKCKACIBPGWRDG-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-10(2)7-14(18)17(23)19-13-5-3-11(4-6-13)8-12-9-15(21)20-16(12)22/h3-6,10,12,14H,7-9,18H2,1-2H3,(H,19,23)(H,20,21,22)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide?
(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide has a molecular weight of 317.39 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-4-methylpentanamide is sourced from PubChem (CID 119798822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).