(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

C24H32N2O7 — CID 166957872

IUPAC(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC1C(=O)c2ccccc2C1=O)C(C)C
InChIInChI=1S/C24H32N2O7/c1-12(2)16(26-23(31)33-24(5,6)7)21(29)25-17(13(3)4)22(30)32-20-18(27)14-10-8-9-11-15(14)19(20)28/h8-13,16-17,20H,1-7H3,(H,25,29)(H,26,31)/t16-,17-/m0/s1
InChIKeyKQIQULVOQIHSQA-IRXDYDNUSA-N
MW460.53 g/mol
LogP2.67
Rot. Bonds7

About (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate

(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate (PubChem CID 166957872) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate.

Molecular Properties

Compound Name(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
PubChem CID166957872
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Name(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC1C(=O)c2ccccc2C1=O)C(C)C
InChIInChI=1S/C24H32N2O7/c1-12(2)16(26-23(31)33-24(5,6)7)21(29)25-17(13(3)4)22(30)32-20-18(27)14-10-8-9-11-15(14)19(20)28/h8-13,16-17,20H,1-7H3,(H,25,29)(H,26,31)/t16-,17-/m0/s1
InChIKeyKQIQULVOQIHSQA-IRXDYDNUSA-N
XLogP2.67
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698
tert-butyl N-[(2S)-1-[[(1S,2S)-2-amino-1,2-diphenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56601828
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-methyl-1-sulfanylidenebutan-2-yl]carbamate
CID 10808634
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3,3-dimethylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164673101
tert-butyl N-[1-[[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164672848
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The IUPAC name of (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate (CID 166957872) is (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate.
What is the SMILES notation for (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The canonical SMILES for (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC1C(=O)c2ccccc2C1=O)C(C)C.
What is the InChIKey of (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
The InChIKey is KQIQULVOQIHSQA-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-12(2)16(26-23(31)33-24(5,6)7)21(29)25-17(13(3)4)22(30)32-20-18(27)14-10-8-9-11-15(14)19(20)28/h8-13,16-17,20H,1-7H3,(H,25,29)(H,26,31)/t16-,17-/m0/s1.
What are the key properties of (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate?
(1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate has a molecular weight of 460.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoinden-2-yl) (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoate is sourced from PubChem (CID 166957872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).