(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide

C12H21N5O2 — CID 82962087

IUPAC(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCCn1ccnc1
InChIInChI=1S/C12H21N5O2/c1-9(2)11(13)12(19)16-7-10(18)15-4-6-17-5-3-14-8-17/h3,5,8-9,11H,4,6-7,13H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1
InChIKeyPZBBMJJUPAPCBL-NSHDSACASA-N
MW267.33 g/mol
LogP-0.90
Rot. Bonds7

About (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide (PubChem CID 82962087) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide
PubChem CID82962087
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)NCCn1ccnc1
InChIInChI=1S/C12H21N5O2/c1-9(2)11(13)12(19)16-7-10(18)15-4-6-17-5-3-14-8-17/h3,5,8-9,11H,4,6-7,13H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1
InChIKeyPZBBMJJUPAPCBL-NSHDSACASA-N
XLogP-0.90
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(2-imidazol-1-ylethyl)-3-methylpentanamide
CID 61326563
2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
CID 61325327
2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
(2S)-2-amino-3-methyl-N-[2-[2-(1-methylpyrazol-3-yl)ethylamino]-2-oxoethyl]butanamide
CID 106105106
2-(2-imidazol-1-ylethylamino)-N-(3-methylbutan-2-yl)acetamide
CID 60695215
2-amino-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-3-methylbutanamide
CID 43695409
2-imidazol-1-ylethylurea
CID 61061185
3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885
N-(2-imidazol-1-ylethyl)-2-methoxyacetamide
CID 60724975
2-amino-N-(2-imidazol-1-ylethyl)-4-methoxybutanamide
CID 62476777
4-(2-imidazol-1-ylethylamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61324907
4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybutanamide
CID 103155624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide (CID 82962087) is (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)NCCn1ccnc1.
What is the InChIKey of (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide?
The InChIKey is PZBBMJJUPAPCBL-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N5O2/c1-9(2)11(13)12(19)16-7-10(18)15-4-6-17-5-3-14-8-17/h3,5,8-9,11H,4,6-7,13H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide has a molecular weight of 267.33 g/mol, XLogP of -0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-imidazol-1-ylethylamino)-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82962087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).