(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide

C17H24N4O3 — CID 119283797

IUPAC(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C17H24N4O3/c1-11(2)15(18)16(23)20-9-12-3-5-13(6-4-12)17(24)21-8-7-19-14(22)10-21/h3-6,11,15H,7-10,18H2,1-2H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyFUWAPMDDWNTLRK-HNNXBMFYSA-N
MW332.40 g/mol
LogP-0.14
Rot. Bonds5

About (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide

(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide (PubChem CID 119283797) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide
PubChem CID119283797
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1
InChIInChI=1S/C17H24N4O3/c1-11(2)15(18)16(23)20-9-12-3-5-13(6-4-12)17(24)21-8-7-19-14(22)10-21/h3-6,11,15H,7-10,18H2,1-2H3,(H,19,22)(H,20,23)/t15-/m0/s1
InChIKeyFUWAPMDDWNTLRK-HNNXBMFYSA-N
XLogP-0.14
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 119283789
2-methyl-1-(2-methylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111180963
1-butan-2-yl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110943005
1-benzyl-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 110952096
ethyl 4-[N'-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164689
N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-piperidin-3-ylbutanamide
CID 119713180
4-[4-[(dimethylamino)methyl]benzoyl]piperazin-2-one
CID 62734574
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111266190
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111611259
N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119713198
3-(4-cyanophenyl)-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 60518891
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111843799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide (CID 119283797) is (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide is CC(C)[C@H](N)C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide?
The InChIKey is FUWAPMDDWNTLRK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-11(2)15(18)16(23)20-9-12-3-5-13(6-4-12)17(24)21-8-7-19-14(22)10-21/h3-6,11,15H,7-10,18H2,1-2H3,(H,19,22)(H,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide?
(2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide has a molecular weight of 332.40 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]butanamide is sourced from PubChem (CID 119283797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).