tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate

C25H29N3O5 — CID 155279533

IUPACtert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H29N3O5/c1-16(2)20(23(31)33-25(3,4)5)26-24(32)27(15-17-11-7-6-8-12-17)28-21(29)18-13-9-10-14-19(18)22(28)30/h6-14,16,20H,15H2,1-5H3,(H,26,32)/t20-/m0/s1
InChIKeyHNNAMTXYSLWCNH-FQEVSTJZSA-N
MW451.52 g/mol
LogP3.78
Rot. Bonds6

About tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate (PubChem CID 155279533) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
PubChem CID155279533
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nametert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C25H29N3O5/c1-16(2)20(23(31)33-25(3,4)5)26-24(32)27(15-17-11-7-6-8-12-17)28-21(29)18-13-9-10-14-19(18)22(28)30/h6-14,16,20H,15H2,1-5H3,(H,26,32)/t20-/m0/s1
InChIKeyHNNAMTXYSLWCNH-FQEVSTJZSA-N
XLogP3.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-amino-N-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]carbamate
CID 155282679
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 102224726
methyl (2S)-2-[[(1,3-dioxoisoindol-2-yl)-[(2-ethylphenyl)methyl]carbamoyl]amino]-3-phenylpropanoate
CID 155720631
methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
CID 160524535
benzyl N-benzyl-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 10548187
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 155279616
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
methyl 5-[[amino(anilino)methylidene]amino]-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]pentanoate
CID 155281305
4-O-benzyl 1-O-tert-butyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropyl)butanedioate
CID 70070887
tert-butyl (2S)-2-amino-3-(1,3-dioxoisoindol-2-yl)propanoate;hydrochloride
CID 127255651

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate (CID 155279533) is tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate?
The InChIKey is HNNAMTXYSLWCNH-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-16(2)20(23(31)33-25(3,4)5)26-24(32)27(15-17-11-7-6-8-12-17)28-21(29)18-13-9-10-14-19(18)22(28)30/h6-14,16,20H,15H2,1-5H3,(H,26,32)/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate?
tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate has a molecular weight of 451.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 155279533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).