4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

C32H43N3O10 — CID 101043485

IUPAC4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)CN(CCC(C)(NC(=O)OCc1ccccc1)C(=O)O)CCC(C)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C32H43N3O10/c1-30(2,3)45-25(36)20-35(18-16-31(4,26(37)38)33-28(41)43-21-23-12-8-6-9-13-23)19-17-32(5,27(39)40)34-29(42)44-22-24-14-10-7-11-15-24/h6-15H,16-22H2,1-5H3,(H,33,41)(H,34,42)(H,37,38)(H,39,40)
InChIKeyKRGXGKVOHWWKQE-UHFFFAOYSA-N
MW629.71 g/mol
LogP3.95
Rot. Bonds16

About 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 101043485) has the molecular formula C32H43N3O10 and a molecular weight of 629.71 g/mol. Its IUPAC name is 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID101043485
Molecular FormulaC32H43N3O10
Molecular Weight629.71 g/mol
Exact Mass629.29
IUPAC Name4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)(C)OC(=O)CN(CCC(C)(NC(=O)OCc1ccccc1)C(=O)O)CCC(C)(NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C32H43N3O10/c1-30(2,3)45-25(36)20-35(18-16-31(4,26(37)38)33-28(41)43-21-23-12-8-6-9-13-23)19-17-32(5,27(39)40)34-29(42)44-22-24-14-10-7-11-15-24/h6-15H,16-22H2,1-5H3,(H,33,41)(H,34,42)(H,37,38)(H,39,40)
InChIKeyKRGXGKVOHWWKQE-UHFFFAOYSA-N
XLogP3.95
TPSA180.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
CID 57029548
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701636
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
tert-butyl 2-methyl-2-[[(2R)-2-methyl-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10742920
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816
tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate
CID 135387418

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid (CID 101043485) is 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid is CC(C)(C)OC(=O)CN(CCC(C)(NC(=O)OCc1ccccc1)C(=O)O)CCC(C)(NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is KRGXGKVOHWWKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O10/c1-30(2,3)45-25(36)20-35(18-16-31(4,26(37)38)33-28(41)43-21-23-12-8-6-9-13-23)19-17-32(5,27(39)40)34-29(42)44-22-24-14-10-7-11-15-24/h6-15H,16-22H2,1-5H3,(H,33,41)(H,34,42)(H,37,38)(H,39,40).
What are the key properties of 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 629.71 g/mol, XLogP of 3.95, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-3-(phenylmethoxycarbonylamino)butyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-methyl-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 101043485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).