3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid

C21H31N3O6 — CID 10693476

IUPAC3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NC(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-13(2)17(19(27)28)18(26)24-15(11-14-9-7-6-8-10-14)23-16(25)12-22-20(29)30-21(3,4)5/h6-10,13,15,17H,11-12H2,1-5H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28)
InChIKeyIGPWIGBYFNBQRH-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.67
Rot. Bonds9

About 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid

3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid (PubChem CID 10693476) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid
PubChem CID10693476
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NC(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O6/c1-13(2)17(19(27)28)18(26)24-15(11-14-9-7-6-8-10-14)23-16(25)12-22-20(29)30-21(3,4)5/h6-10,13,15,17H,11-12H2,1-5H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28)
InChIKeyIGPWIGBYFNBQRH-UHFFFAOYSA-N
XLogP1.67
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[(1S)-2-phenyl-1-(propan-2-ylcarbamoylamino)ethyl]carbamate
CID 177483489
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616
tert-butyl N-[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 7097838
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
CID 16680416
methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
CID 131713324

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid (CID 10693476) is 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid is CC(C)C(C(=O)O)C(=O)NC(Cc1ccccc1)NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid?
The InChIKey is IGPWIGBYFNBQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-13(2)17(19(27)28)18(26)24-15(11-14-9-7-6-8-10-14)23-16(25)12-22-20(29)30-21(3,4)5/h6-10,13,15,17H,11-12H2,1-5H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid?
3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid has a molecular weight of 421.49 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid is sourced from PubChem (CID 10693476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).