(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide

C17H25BrN2O2 — CID 100730978

IUPAC(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
SMILESCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C17H25BrN2O2/c1-5-16(21)20(11-14-7-6-8-15(18)9-14)13(4)17(22)19-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyCFHOETIWVRBKOS-ZDUSSCGKSA-N
MW369.30 g/mol
LogP3.35
Rot. Bonds7

About (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide (PubChem CID 100730978) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
PubChem CID100730978
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide
SMILESCCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C
InChIInChI=1S/C17H25BrN2O2/c1-5-16(21)20(11-14-7-6-8-15(18)9-14)13(4)17(22)19-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1
InChIKeyCFHOETIWVRBKOS-ZDUSSCGKSA-N
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100730996
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-(2-methylpropyl)propanamide
CID 133211272
2-[(3-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211522
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211577
(2S)-2-[(3-bromophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-(2-methylpropyl)propanamide
CID 100725152
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 100730092
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 100725178
2-[(3-bromophenyl)methyl-[3-(4-tert-butylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211460
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100729378
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211483
2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211484
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100731098

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide (CID 100730978) is (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide is CCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide?
The InChIKey is CFHOETIWVRBKOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-5-16(21)20(11-14-7-6-8-15(18)9-14)13(4)17(22)19-10-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3,(H,19,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide has a molecular weight of 369.30 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-propanoylamino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100730978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).