3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

C18H25NO6 — CID 175494223

IUPAC3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-17(23)19(11-10-16(22)24-4)14(12-15(20)21)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,20,21)
InChIKeyRNHONCOPLYHOGG-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.00
Rot. Bonds7

About 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid

3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (PubChem CID 175494223) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
PubChem CID175494223
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid
SMILESCOC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)O)c1ccccc1
InChIInChI=1S/C18H25NO6/c1-18(2,3)25-17(23)19(11-10-16(22)24-4)14(12-15(20)21)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,20,21)
InChIKeyRNHONCOPLYHOGG-UHFFFAOYSA-N
XLogP3.00
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

methyl (3R)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoate
CID 15433160
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
CID 97017592
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 10936520
methyl 3-(2,5-difluorophenyl)-3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 175494241
tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
CID 91099931
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175090057
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646
methyl 3-[benzhydryl(ethylcarbamoyl)amino]propanoate
CID 42697150
methyl 3-[benzyl(methoxycarbonyl)amino]-3-phenylpropanoate
CID 44668557

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid (CID 175494223) is 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is COC(=O)CCN(C(=O)OC(C)(C)C)C(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is RNHONCOPLYHOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-18(2,3)25-17(23)19(11-10-16(22)24-4)14(12-15(20)21)13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,20,21).
What are the key properties of 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid?
3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175494223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).