(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide

C15H22BrN3O2 — CID 82964432

IUPAC(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C15H22BrN3O2/c1-9(2)14(17)15(21)18-8-13(20)19-10(3)11-5-4-6-12(16)7-11/h4-7,9-10,14H,8,17H2,1-3H3,(H,18,21)(H,19,20)/t10-,14+/m1/s1
InChIKeyYHNGNTFKMLXXDY-YGRLFVJLSA-N
MW356.26 g/mol
LogP1.73
Rot. Bonds6

About (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 82964432) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
PubChem CID82964432
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C15H22BrN3O2/c1-9(2)14(17)15(21)18-8-13(20)19-10(3)11-5-4-6-12(16)7-11/h4-7,9-10,14H,8,17H2,1-3H3,(H,18,21)(H,19,20)/t10-,14+/m1/s1
InChIKeyYHNGNTFKMLXXDY-YGRLFVJLSA-N
XLogP1.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
N-[2-[1-(3-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 42884462
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
5-amino-N-[(1R)-1-(3-bromophenyl)ethyl]pentanamide
CID 81376172
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81376338

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide (CID 82964432) is (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NCC(=O)N[C@H](C)c1cccc(Br)c1.
What is the InChIKey of (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is YHNGNTFKMLXXDY-YGRLFVJLSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-9(2)14(17)15(21)18-8-13(20)19-10(3)11-5-4-6-12(16)7-11/h4-7,9-10,14H,8,17H2,1-3H3,(H,18,21)(H,19,20)/t10-,14+/m1/s1.
What are the key properties of (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 356.26 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 82964432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).