tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate

C19H28BrN3O4 — CID 71526101

IUPACtert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrN3O4/c1-12(2)10-15(17(25)21-11-16(24)27-19(3,4)5)23-18(26)22-14-8-6-13(20)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,21,25)(H2,22,23,26)/t15-/m0/s1
InChIKeyKGANZDFMICYOIB-HNNXBMFYSA-N
MW442.35 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate

tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate (PubChem CID 71526101) has the molecular formula C19H28BrN3O4 and a molecular weight of 442.35 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate
PubChem CID71526101
Molecular FormulaC19H28BrN3O4
Molecular Weight442.35 g/mol
Exact Mass441.13
IUPAC Nametert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrN3O4/c1-12(2)10-15(17(25)21-11-16(24)27-19(3,4)5)23-18(26)22-14-8-6-13(20)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,21,25)(H2,22,23,26)/t15-/m0/s1
InChIKeyKGANZDFMICYOIB-HNNXBMFYSA-N
XLogP3.44
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate (CID 71526101) is tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate?
The InChIKey is KGANZDFMICYOIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28BrN3O4/c1-12(2)10-15(17(25)21-11-16(24)27-19(3,4)5)23-18(26)22-14-8-6-13(20)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,21,25)(H2,22,23,26)/t15-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate?
tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate has a molecular weight of 442.35 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 71526101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).