4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C33H44N2O15 — CID 54190095

IUPAC4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCC(O)COCOCC(COC(=O)CC(COC)NC(=O)OCc1ccccc1)OC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H44N2O15/c1-43-17-25(34-32(41)48-15-23-9-5-3-6-10-23)13-30(39)47-21-27(20-46-22-45-19-26(36)18-44-2)50-31(40)28(14-29(37)38)35-33(42)49-16-24-11-7-4-8-12-24/h3-12,25-28,36H,13-22H2,1-2H3,(H,34,41)(H,35,42)(H,37,38)
InChIKeyPHWXGCOCDQBXIP-UHFFFAOYSA-N
MW708.71 g/mol
LogP1.54
Rot. Bonds24

About 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 54190095) has the molecular formula C33H44N2O15 and a molecular weight of 708.71 g/mol. Its IUPAC name is 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID54190095
Molecular FormulaC33H44N2O15
Molecular Weight708.71 g/mol
Exact Mass708.27
IUPAC Name4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCOCC(O)COCOCC(COC(=O)CC(COC)NC(=O)OCc1ccccc1)OC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C33H44N2O15/c1-43-17-25(34-32(41)48-15-23-9-5-3-6-10-23)13-30(39)47-21-27(20-46-22-45-19-26(36)18-44-2)50-31(40)28(14-29(37)38)35-33(42)49-16-24-11-7-4-8-12-24/h3-12,25-28,36H,13-22H2,1-2H3,(H,34,41)(H,35,42)(H,37,38)
InChIKeyPHWXGCOCDQBXIP-UHFFFAOYSA-N
XLogP1.54
TPSA223.71 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.71
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
t-Butyloxycarbonylaspartic acid alpha-benzyl ester
CID 82036
4-Oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 273366
4-tert-Butyl hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate
CID 111082
4-(Benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
CID 4450951
1-O-[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 76335672
N-Cbz-L-threonine Benzyl Ester
CID 5033207
(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid
CID 7017887
Z-L-Thr(OBzl)-OH
CID 14236267
N-[(Phenylmethoxy)carbonyl]-L-threonine phenylmethyl ester
CID 7018808
Boc-D-Asp-OBzl
CID 11759109
Carbobenzyloxyglycyl-L-threonine benzyl ester
CID 297847

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 54190095) is 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is COCC(O)COCOCC(COC(=O)CC(COC)NC(=O)OCc1ccccc1)OC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is PHWXGCOCDQBXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O15/c1-43-17-25(34-32(41)48-15-23-9-5-3-6-10-23)13-30(39)47-21-27(20-46-22-45-19-26(36)18-44-2)50-31(40)28(14-29(37)38)35-33(42)49-16-24-11-7-4-8-12-24/h3-12,25-28,36H,13-22H2,1-2H3,(H,34,41)(H,35,42)(H,37,38).
What are the key properties of 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 708.71 g/mol, XLogP of 1.54, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 54190095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).