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

C16H21N3O3 — CID 119332298

IUPAC(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(CC2CC(=O)NC2=O)cc1
InChIInChI=1S/C16H21N3O3/c1-9(2)14(17)16(22)18-12-5-3-10(4-6-12)7-11-8-13(20)19-15(11)21/h3-6,9,11,14H,7-8,17H2,1-2H3,(H,18,22)(H,19,20,21)/t11?,14-/m0/s1
InChIKeyFCTXBQWVRORJCL-IAXJKZSUSA-N
MW303.36 g/mol
LogP0.81
Rot. Bonds5

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

(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide (PubChem CID 119332298) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide
PubChem CID119332298
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1ccc(CC2CC(=O)NC2=O)cc1
InChIInChI=1S/C16H21N3O3/c1-9(2)14(17)16(22)18-12-5-3-10(4-6-12)7-11-8-13(20)19-15(11)21/h3-6,9,11,14H,7-8,17H2,1-2H3,(H,18,22)(H,19,20,21)/t11?,14-/m0/s1
InChIKeyFCTXBQWVRORJCL-IAXJKZSUSA-N
XLogP0.81
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.81
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]-4-methylpentanamide
CID 119798822
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
[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
N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-fluoro-4-methylbenzamide
CID 96507817
N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-5-fluoro-2-methylbenzamide
CID 56794258
N-(3-amino-4-methylpentyl)-4-[(2,5-dioxopyrrolidin-3-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119659302
2-amino-3-methyl-N-(4-propylphenyl)butanamide
CID 43378687
N-[4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-1H-indole-6-carboxamide
CID 98182970
(2R)-2-amino-N-(4-butylphenyl)-3-methylbutanamide
CID 79011565
4-[[(2S)-2-amino-3-methylbutanoyl]amino]benzamide
CID 22690703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide (CID 119332298) is (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide is CC(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]-3-methylbutanamide?
The InChIKey is FCTXBQWVRORJCL-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-9(2)14(17)16(22)18-12-5-3-10(4-6-12)7-11-8-13(20)19-15(11)21/h3-6,9,11,14H,7-8,17H2,1-2H3,(H,18,22)(H,19,20,21)/t11?,14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide?
(2S)-2-amino-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-3-methylbutanamide has a molecular weight of 303.36 g/mol, XLogP of 0.81, 5 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]-3-methylbutanamide is sourced from PubChem (CID 119332298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).