(2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide

C12H21N5O2 — CID 106212905

IUPAC(2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide
SMILESCC(NC(=O)CNC(=O)[C@@H](N)C(C)C)c1cn[nH]c1
InChIInChI=1S/C12H21N5O2/c1-7(2)11(13)12(19)14-6-10(18)17-8(3)9-4-15-16-5-9/h4-5,7-8,11H,6,13H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t8?,11-/m0/s1
InChIKeyKICLYVOKMWERHR-LYNSQETBSA-N
MW267.33 g/mol
LogP-0.31
Rot. Bonds6

About (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide

(2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide (PubChem CID 106212905) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide
PubChem CID106212905
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide
SMILESCC(NC(=O)CNC(=O)[C@@H](N)C(C)C)c1cn[nH]c1
InChIInChI=1S/C12H21N5O2/c1-7(2)11(13)12(19)14-6-10(18)17-8(3)9-4-15-16-5-9/h4-5,7-8,11H,6,13H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t8?,11-/m0/s1
InChIKeyKICLYVOKMWERHR-LYNSQETBSA-N
XLogP-0.31
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-[2-oxo-2-(1H-pyrazol-4-ylmethylamino)ethyl]butanamide
CID 82962080
N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
CID 103856506
3-amino-3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]butanamide
CID 106212730
3-amino-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106212688
(2R)-2-amino-3-methyl-N-(1H-pyrazol-4-ylmethyl)butanamide
CID 79012897
5-amino-N-[1-(1H-pyrazol-4-yl)ethyl]pentanamide
CID 106212776
2-[2-(aminomethyl)phenyl]-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 106212825
3-methylsulfanyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 103856287
3-chloro-2-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]propanamide
CID 106211094
N-[1-(1H-pyrazol-4-yl)ethyl]nonanamide
CID 113339621
N-[1-(1H-pyrazol-4-yl)ethyl]octanamide
CID 103856713
(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82964432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide?
The IUPAC name of (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide (CID 106212905) is (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide is CC(NC(=O)CNC(=O)[C@@H](N)C(C)C)c1cn[nH]c1.
What is the InChIKey of (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide?
The InChIKey is KICLYVOKMWERHR-LYNSQETBSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-7(2)11(13)12(19)14-6-10(18)17-8(3)9-4-15-16-5-9/h4-5,7-8,11H,6,13H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide?
(2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide has a molecular weight of 267.33 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-N-[2-oxo-2-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]butanamide is sourced from PubChem (CID 106212905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).