(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide

C16H21BrFN3O3 — CID 71526287

IUPAC(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(C)=O
InChIInChI=1S/C16H21BrFN3O3/c1-4-9(2)14(15(23)19-8-10(3)22)21-16(24)20-13-6-5-11(17)7-12(13)18/h5-7,9,14H,4,8H2,1-3H3,(H,19,23)(H2,20,21,24)/t9-,14-/m0/s1
InChIKeyDDBXRNKSNMKKCG-XPTSAGLGSA-N
MW402.26 g/mol
LogP2.83
Rot. Bonds7

About (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide

(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide (PubChem CID 71526287) has the molecular formula C16H21BrFN3O3 and a molecular weight of 402.26 g/mol. Its IUPAC name is (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide
PubChem CID71526287
Molecular FormulaC16H21BrFN3O3
Molecular Weight402.26 g/mol
Exact Mass401.08
IUPAC Name(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(C)=O
InChIInChI=1S/C16H21BrFN3O3/c1-4-9(2)14(15(23)19-8-10(3)22)21-16(24)20-13-6-5-11(17)7-12(13)18/h5-7,9,14H,4,8H2,1-3H3,(H,19,23)(H2,20,21,24)/t9-,14-/m0/s1
InChIKeyDDBXRNKSNMKKCG-XPTSAGLGSA-N
XLogP2.83
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate
CID 154969131
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
N-(4-bromo-2-fluorophenyl)-2-(butan-2-ylamino)acetamide
CID 54917740
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61199980
1-(4-bromo-2-fluorophenyl)-3-(4-methylpentan-2-yl)urea
CID 154969132
(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
2-bromo-N-(4-bromo-2-fluorophenyl)butanamide
CID 62856454
2-[(4-bromo-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 61182636
N-(4-bromo-2-fluorophenyl)-3-methylbutanamide
CID 849082

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide?
The IUPAC name of (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide (CID 71526287) is (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide?
The canonical SMILES for (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide is CC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(C)=O.
What is the InChIKey of (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide?
The InChIKey is DDBXRNKSNMKKCG-XPTSAGLGSA-N. The full InChI is InChI=1S/C16H21BrFN3O3/c1-4-9(2)14(15(23)19-8-10(3)22)21-16(24)20-13-6-5-11(17)7-12(13)18/h5-7,9,14H,4,8H2,1-3H3,(H,19,23)(H2,20,21,24)/t9-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide?
(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide has a molecular weight of 402.26 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide is sourced from PubChem (CID 71526287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).