[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate

C21H32N2O5 — CID 67698910

IUPAC[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C21H32N2O5/c1-14(2)11-18(12-22-19-9-10-26-20(19)28-16(4)24)23-21(25)27-13-17-7-5-15(3)6-8-17/h5-8,14,18-20,22H,9-13H2,1-4H3,(H,23,25)/t18-,19+,20+/m1/s1
InChIKeyNHKBPNXZRVYYCD-AABGKKOBSA-N
MW392.50 g/mol
LogP2.90
Rot. Bonds9

About [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate

[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate (PubChem CID 67698910) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate
PubChem CID67698910
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate
SMILESCC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C21H32N2O5/c1-14(2)11-18(12-22-19-9-10-26-20(19)28-16(4)24)23-21(25)27-13-17-7-5-15(3)6-8-17/h5-8,14,18-20,22H,9-13H2,1-4H3,(H,23,25)/t18-,19+,20+/m1/s1
InChIKeyNHKBPNXZRVYYCD-AABGKKOBSA-N
XLogP2.90
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate with MolForge

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Related Compounds

[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate
CID 67698448
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
CID 54054053
[(2S,3S)-3-[[(2R)-4-methyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]pentyl]amino]oxolan-2-yl] acetate
CID 67576299
[(2S,3S)-3-[[(2R)-2-(benzenesulfonamido)-4-methylpentyl]amino]oxolan-2-yl] acetate
CID 67575452
(2-methylphenyl)methyl N-[(2R)-1-[[(3S)-2-hydroxyoxolan-3-yl]amino]-4-methylpentan-2-yl]carbamate
CID 67698732
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70116559
2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetic acid
CID 18603240
benzyl N-(1-formamido-4-methylpentan-2-yl)carbamate
CID 139240042
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
[(6S)-3-methyl-6-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]oxan-2-yl] acetate
CID 167610114

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate (CID 67698910) is [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate is CC(=O)O[C@@H]1OCC[C@@H]1NC[C@@H](CC(C)C)NC(=O)OCc1ccc(C)cc1.
What is the InChIKey of [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate?
The InChIKey is NHKBPNXZRVYYCD-AABGKKOBSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14(2)11-18(12-22-19-9-10-26-20(19)28-16(4)24)23-21(25)27-13-17-7-5-15(3)6-8-17/h5-8,14,18-20,22H,9-13H2,1-4H3,(H,23,25)/t18-,19+,20+/m1/s1.
What are the key properties of [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate?
[(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate has a molecular weight of 392.50 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[[(2R)-4-methyl-2-[(4-methylphenyl)methoxycarbonylamino]pentyl]amino]oxolan-2-yl] acetate is sourced from PubChem (CID 67698910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).