tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid

C26H32N2O7 — CID 70445877

IUPACtert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CNC1Cc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O3.C2H2O4/c1-24(2,3)29-23(28)21(13-17-9-5-4-6-10-17)26-22(27)16-25-20-14-18-11-7-8-12-19(18)15-20;3-1(4)2(5)6/h4-12,20-21,25H,13-16H2,1-3H3,(H,26,27);(H,3,4)(H,5,6)/t21-;/m0./s1
InChIKeyCIVZARLRHAKTDJ-BOXHHOBZSA-N
MW484.55 g/mol
LogP1.97
Rot. Bonds7

About tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid

tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid (PubChem CID 70445877) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
PubChem CID70445877
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Nametert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CNC1Cc2ccccc2C1.O=C(O)C(=O)O
InChIInChI=1S/C24H30N2O3.C2H2O4/c1-24(2,3)29-23(28)21(13-17-9-5-4-6-10-17)26-22(27)16-25-20-14-18-11-7-8-12-19(18)15-20;3-1(4)2(5)6/h4-12,20-21,25H,13-16H2,1-3H3,(H,26,27);(H,3,4)(H,5,6)/t21-;/m0./s1
InChIKeyCIVZARLRHAKTDJ-BOXHHOBZSA-N
XLogP1.97
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
tert-butyl N-[(2S,3R)-4-(2,3-dihydro-1H-inden-2-ylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 71519823
tert-butyl (2S)-3-phenyl-2-[[2-(pyridin-2-ylmethylamino)acetyl]amino]propanoate
CID 68875721
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
2-[4-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propyl]phenoxy]acetic acid
CID 129315466
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoate
CID 3103082

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid?
The IUPAC name of tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid (CID 70445877) is tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid.
What is the SMILES notation for tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid?
The canonical SMILES for tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)CNC1Cc2ccccc2C1.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid?
The InChIKey is CIVZARLRHAKTDJ-BOXHHOBZSA-N. The full InChI is InChI=1S/C24H30N2O3.C2H2O4/c1-24(2,3)29-23(28)21(13-17-9-5-4-6-10-17)26-22(27)16-25-20-14-18-11-7-8-12-19(18)15-20;3-1(4)2(5)6/h4-12,20-21,25H,13-16H2,1-3H3,(H,26,27);(H,3,4)(H,5,6)/t21-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid?
tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid has a molecular weight of 484.55 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid is sourced from PubChem (CID 70445877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).