(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide

C13H17BrN2O2 — CID 94823421

IUPAC(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-8(11-5-4-6-12(14)7-11)16-13(18)9(2)15-10(3)17/h4-9H,1-3H3,(H,15,17)(H,16,18)/t8-,9+/m1/s1
InChIKeyFXSOSHSHKVADHD-BDAKNGLRSA-N
MW313.20 g/mol
LogP2.15
Rot. Bonds4

About (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide

(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide (PubChem CID 94823421) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
PubChem CID94823421
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC Name(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
SMILESCC(=O)N[C@@H](C)C(=O)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-8(11-5-4-6-12(14)7-11)16-13(18)9(2)15-10(3)17/h4-9H,1-3H3,(H,15,17)(H,16,18)/t8-,9+/m1/s1
InChIKeyFXSOSHSHKVADHD-BDAKNGLRSA-N
XLogP2.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
N-[1-[1-(3-bromophenyl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 43059234
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
2-[1-(3-bromophenyl)ethylamino]-N-butan-2-ylpropanamide
CID 60744879
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
2-[[(1R)-1-(3-bromophenyl)ethyl]amino]-N-butan-2-ylpropanamide
CID 81382107
N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569
2-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-methylpentanamide
CID 81376331
5-amino-N-[1-(3-bromophenyl)ethyl]-2-methylpentanamide
CID 104683795
2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 81381272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide (CID 94823421) is (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide is CC(=O)N[C@@H](C)C(=O)N[C@H](C)c1cccc(Br)c1.
What is the InChIKey of (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide?
The InChIKey is FXSOSHSHKVADHD-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8(11-5-4-6-12(14)7-11)16-13(18)9(2)15-10(3)17/h4-9H,1-3H3,(H,15,17)(H,16,18)/t8-,9+/m1/s1.
What are the key properties of (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide?
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide has a molecular weight of 313.20 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide is sourced from PubChem (CID 94823421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).