3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid

C24H35N5O9 — CID 57256242

IUPAC3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(NC(=O)CNC(=O)OC(C)(C)C)cc(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C24H35N5O9/c1-23(2,3)37-21(35)26-12-17(30)28-15-9-14(20(34)25-8-7-19(32)33)10-16(11-15)29-18(31)13-27-22(36)38-24(4,5)6/h9-11H,7-8,12-13H2,1-6H3,(H,25,34)(H,26,35)(H,27,36)(H,28,30)(H,29,31)(H,32,33)
InChIKeyUHFAVGNXTHAJER-UHFFFAOYSA-N
MW537.57 g/mol
LogP1.82
Rot. Bonds10

About 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid

3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid (PubChem CID 57256242) has the molecular formula C24H35N5O9 and a molecular weight of 537.57 g/mol. Its IUPAC name is 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid
PubChem CID57256242
Molecular FormulaC24H35N5O9
Molecular Weight537.57 g/mol
Exact Mass537.24
IUPAC Name3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cc(NC(=O)CNC(=O)OC(C)(C)C)cc(C(=O)NCCC(=O)O)c1
InChIInChI=1S/C24H35N5O9/c1-23(2,3)37-21(35)26-12-17(30)28-15-9-14(20(34)25-8-7-19(32)33)10-16(11-15)29-18(31)13-27-22(36)38-24(4,5)6/h9-11H,7-8,12-13H2,1-6H3,(H,25,34)(H,26,35)(H,27,36)(H,28,30)(H,29,31)(H,32,33)
InChIKeyUHFAVGNXTHAJER-UHFFFAOYSA-N
XLogP1.82
TPSA201.26 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 135135629
4-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-4-oxobutanoic acid
CID 147264482
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[2-oxo-2-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108916894
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
CID 144646246
tert-butyl N-[2-[3-(cyclopropanecarbonylamino)anilino]-2-oxoethyl]carbamate
CID 108917170
tert-butyl N-[2-oxo-2-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108917111
tert-butyl N-[2-[3-[(3-chlorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917112
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[2-oxo-2-[2-[(3,4,5-trimethoxybenzoyl)amino]ethylamino]ethyl]carbamate
CID 108916210

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid (CID 57256242) is 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid is CC(C)(C)OC(=O)NCC(=O)Nc1cc(NC(=O)CNC(=O)OC(C)(C)C)cc(C(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is UHFAVGNXTHAJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O9/c1-23(2,3)37-21(35)26-12-17(30)28-15-9-14(20(34)25-8-7-19(32)33)10-16(11-15)29-18(31)13-27-22(36)38-24(4,5)6/h9-11H,7-8,12-13H2,1-6H3,(H,25,34)(H,26,35)(H,27,36)(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid?
3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 537.57 g/mol, XLogP of 1.82, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57256242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).