(2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid

C19H28N4O7 — CID 155373188

IUPAC(2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
SMILESCC(C)(C)OC(=O)NCCO/N=C(\N)N1Cc2ccc(OC[C@@H](O)C(=O)O)cc2C1
InChIInChI=1S/C19H28N4O7/c1-19(2,3)30-18(27)21-6-7-29-22-17(20)23-9-12-4-5-14(8-13(12)10-23)28-11-15(24)16(25)26/h4-5,8,15,24H,6-7,9-11H2,1-3H3,(H2,20,22)(H,21,27)(H,25,26)/t15-/m1/s1
InChIKeyCNKXAQHGTDMJEK-OAHLLOKOSA-N
MW424.45 g/mol
LogP0.60
Rot. Bonds8

About (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid

(2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid (PubChem CID 155373188) has the molecular formula C19H28N4O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
PubChem CID155373188
Molecular FormulaC19H28N4O7
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name(2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid
SMILESCC(C)(C)OC(=O)NCCO/N=C(\N)N1Cc2ccc(OC[C@@H](O)C(=O)O)cc2C1
InChIInChI=1S/C19H28N4O7/c1-19(2,3)30-18(27)21-6-7-29-22-17(20)23-9-12-4-5-14(8-13(12)10-23)28-11-15(24)16(25)26/h4-5,8,15,24H,6-7,9-11H2,1-3H3,(H2,20,22)(H,21,27)(H,25,26)/t15-/m1/s1
InChIKeyCNKXAQHGTDMJEK-OAHLLOKOSA-N
XLogP0.60
TPSA155.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[[7-(2-aminooxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155373183
2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
CID 129250025
tert-butyl N-[3-[[amino-[5-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-oxopropylidene]amino]oxyethoxy]-1,3-dihydroisoindol-2-yl]methylidene]amino]propyl]carbamate
CID 172927935
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706
benzhydryl (2S)-3-[[2-[N,N-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 156676129
2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]acetic acid
CID 18462638
tert-butyl 4-[[[5-[(2R)-3-benzhydryloxy-2-hydroxy-3-oxopropoxy]-1,3-dihydroisoindol-2-yl]-[(2,2,2-trifluoroacetyl)amino]methylidene]amino]piperidine-1-carboxylate
CID 155373251
tert-butyl N-[2-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy]ethyl]carbamate
CID 177252002
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
(2S)-3-[[2-[N'-(2-aminoethoxy)carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxypropanoic acid
CID 172937412
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
methyl N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]carbamate
CID 113101472

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?
The IUPAC name of (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid (CID 155373188) is (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid.
What is the SMILES notation for (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?
The canonical SMILES for (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid is CC(C)(C)OC(=O)NCCO/N=C(\N)N1Cc2ccc(OC[C@@H](O)C(=O)O)cc2C1.
What is the InChIKey of (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?
The InChIKey is CNKXAQHGTDMJEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N4O7/c1-19(2,3)30-18(27)21-6-7-29-22-17(20)23-9-12-4-5-14(8-13(12)10-23)28-11-15(24)16(25)26/h4-5,8,15,24H,6-7,9-11H2,1-3H3,(H2,20,22)(H,21,27)(H,25,26)/t15-/m1/s1.
What are the key properties of (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid?
(2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid has a molecular weight of 424.45 g/mol, XLogP of 0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-3-[[2-[(E)-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]carbamimidoyl]-1,3-dihydroisoindol-5-yl]oxy]propanoic acid is sourced from PubChem (CID 155373188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).