tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate

C19H27BrFN3O4 — CID 154969131

IUPACtert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate
SMILESCC[C@H](C)C(NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrFN3O4/c1-6-11(2)16(17(26)22-10-15(25)28-19(3,4)5)24-18(27)23-14-8-7-12(20)9-13(14)21/h7-9,11,16H,6,10H2,1-5H3,(H,22,26)(H2,23,24,27)/t11-,16?/m0/s1
InChIKeyNVYRRPMKVLIIIS-CHPOKUKFSA-N
MW460.34 g/mol
LogP3.58
Rot. Bonds7

About tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate

tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate (PubChem CID 154969131) has the molecular formula C19H27BrFN3O4 and a molecular weight of 460.34 g/mol. Its IUPAC name is tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate
PubChem CID154969131
Molecular FormulaC19H27BrFN3O4
Molecular Weight460.34 g/mol
Exact Mass459.12
IUPAC Nametert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate
SMILESCC[C@H](C)C(NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrFN3O4/c1-6-11(2)16(17(26)22-10-15(25)28-19(3,4)5)24-18(27)23-14-8-7-12(20)9-13(14)21/h7-9,11,16H,6,10H2,1-5H3,(H,22,26)(H2,23,24,27)/t11-,16?/m0/s1
InChIKeyNVYRRPMKVLIIIS-CHPOKUKFSA-N
XLogP3.58
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate with MolForge

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Related Compounds

(2S,3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methyl-N-(2-oxopropyl)pentanamide
CID 71526287
tert-butyl 2-[[(2S)-5-(4-bromo-2-fluorophenyl)-2-[(2S)-butan-2-yl]-4-oxopentanoyl]amino]acetate
CID 146927112
1-(4-bromo-2-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110890470
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
(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
N-(4-bromo-2-fluorophenyl)-2-(butan-2-ylamino)acetamide
CID 54917740
(2S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]pentanamide
CID 71569839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate (CID 154969131) is tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate is CC[C@H](C)C(NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate?
The InChIKey is NVYRRPMKVLIIIS-CHPOKUKFSA-N. The full InChI is InChI=1S/C19H27BrFN3O4/c1-6-11(2)16(17(26)22-10-15(25)28-19(3,4)5)24-18(27)23-14-8-7-12(20)9-13(14)21/h7-9,11,16H,6,10H2,1-5H3,(H,22,26)(H2,23,24,27)/t11-,16?/m0/s1.
What are the key properties of tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate?
tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate has a molecular weight of 460.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S)-2-[(4-bromo-2-fluorophenyl)carbamoylamino]-3-methylpentanoyl]amino]acetate is sourced from PubChem (CID 154969131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).