(2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide

C13H26N4O2 — CID 119849548

IUPAC(2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H26N4O2/c1-10(2)12(14)13(19)15-5-4-11(18)17-8-6-16(3)7-9-17/h10,12H,4-9,14H2,1-3H3,(H,15,19)/t12-/m0/s1
InChIKeyIKBOFTFYPSWYQE-LBPRGKRZSA-N
MW270.38 g/mol
LogP-0.75
Rot. Bonds5

About (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide

(2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide (PubChem CID 119849548) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide
PubChem CID119849548
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Name(2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide
SMILESCC(C)[C@H](N)C(=O)NCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C13H26N4O2/c1-10(2)12(14)13(19)15-5-4-11(18)17-8-6-16(3)7-9-17/h10,12H,4-9,14H2,1-3H3,(H,15,19)/t12-/m0/s1
InChIKeyIKBOFTFYPSWYQE-LBPRGKRZSA-N
XLogP-0.75
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methyl-N-(3-morpholin-4-yl-3-oxopropyl)butanamide;hydrochloride
CID 119277757
(2S)-2-amino-3,3-dimethyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide;dihydrochloride
CID 119849543
4-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pentanamide;dihydrochloride
CID 120564659
2-amino-3-methyl-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]butanamide
CID 61274483
2-amino-3-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)pentanamide
CID 115738343
2-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-phenylpropanamide
CID 119849524
(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82959424
(2S)-2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 103814143
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]urea
CID 127518835
2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide;dihydrochloride
CID 119865894
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-methylbutanamide
CID 79011495
1-(4-methylpiperazin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 60850574

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide (CID 119849548) is (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide is CC(C)[C@H](N)C(=O)NCCC(=O)N1CCN(C)CC1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide?
The InChIKey is IKBOFTFYPSWYQE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-10(2)12(14)13(19)15-5-4-11(18)17-8-6-16(3)7-9-17/h10,12H,4-9,14H2,1-3H3,(H,15,19)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide?
(2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide has a molecular weight of 270.38 g/mol, XLogP of -0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]butanamide is sourced from PubChem (CID 119849548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).