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

C20H30BrN3O4 — CID 90396508

IUPACtert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrN3O4/c1-13(2)11-16(18(26)24(6)12-17(25)28-20(3,4)5)23-19(27)22-15-9-7-14(21)8-10-15/h7-10,13,16H,11-12H2,1-6H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyPDQSMERWJDWTOG-INIZCTEOSA-N
MW456.38 g/mol
LogP3.79
Rot. Bonds7

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

tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate (PubChem CID 90396508) has the molecular formula C20H30BrN3O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate
PubChem CID90396508
Molecular FormulaC20H30BrN3O4
Molecular Weight456.38 g/mol
Exact Mass455.14
IUPAC Nametert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C20H30BrN3O4/c1-13(2)11-16(18(26)24(6)12-17(25)28-20(3,4)5)23-19(27)22-15-9-7-14(21)8-10-15/h7-10,13,16H,11-12H2,1-6H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyPDQSMERWJDWTOG-INIZCTEOSA-N
XLogP3.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.79
H-Bond Donors ≤ 52
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]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate (CID 90396508) is tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate is CC(C)C[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)N(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate?
The InChIKey is PDQSMERWJDWTOG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30BrN3O4/c1-13(2)11-16(18(26)24(6)12-17(25)28-20(3,4)5)23-19(27)22-15-9-7-14(21)8-10-15/h7-10,13,16H,11-12H2,1-6H3,(H2,22,23,27)/t16-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate?
tert-butyl 2-[[(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanoyl]-methylamino]acetate has a molecular weight of 456.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 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]-methylamino]acetate is sourced from PubChem (CID 90396508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).