2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid

C21H32N2O8 — CID 135312529

IUPAC2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid
SMILESCOC(CN(CC(=O)O)C(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C21H32N2O8/c1-21(2,3)31-20(27)22-16(14-30-13-15-9-7-6-8-10-15)19(26)23(11-17(24)25)12-18(28-4)29-5/h6-10,16,18H,11-14H2,1-5H3,(H,22,27)(H,24,25)
InChIKeyXDQYWANDWIYFSO-UHFFFAOYSA-N
MW440.49 g/mol
LogP1.63
Rot. Bonds12

About 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid

2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid (PubChem CID 135312529) has the molecular formula C21H32N2O8 and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid
PubChem CID135312529
Molecular FormulaC21H32N2O8
Molecular Weight440.49 g/mol
Exact Mass440.22
IUPAC Name2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid
SMILESCOC(CN(CC(=O)O)C(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C21H32N2O8/c1-21(2,3)31-20(27)22-16(14-30-13-15-9-7-6-8-10-15)19(26)23(11-17(24)25)12-18(28-4)29-5/h6-10,16,18H,11-14H2,1-5H3,(H,22,27)(H,24,25)
InChIKeyXDQYWANDWIYFSO-UHFFFAOYSA-N
XLogP1.63
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
methyl 4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]butanoate
CID 59039186
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid (CID 135312529) is 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid is COC(CN(CC(=O)O)C(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C)OC.
What is the InChIKey of 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid?
The InChIKey is XDQYWANDWIYFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O8/c1-21(2,3)31-20(27)22-16(14-30-13-15-9-7-6-8-10-15)19(26)23(11-17(24)25)12-18(28-4)29-5/h6-10,16,18H,11-14H2,1-5H3,(H,22,27)(H,24,25).
What are the key properties of 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid?
2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid has a molecular weight of 440.49 g/mol, XLogP of 1.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethoxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetic acid is sourced from PubChem (CID 135312529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).