benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate

C19H27N3O8 — CID 44605486

IUPACbenzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O8/c1-11(24)21-15-17(27)16(26)13(9-23)30-18(15)22-14(25)7-8-20-19(28)29-10-12-5-3-2-4-6-12/h2-6,13,15-18,23,26-27H,7-10H2,1H3,(H,20,28)(H,21,24)(H,22,25)/t13-,15-,16-,17-,18-/m1/s1
InChIKeyBOCIFFLWBKSDKA-JVNHZCFISA-N
MW425.44 g/mol
LogP-1.64
Rot. Bonds8

About benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate

benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate (PubChem CID 44605486) has the molecular formula C19H27N3O8 and a molecular weight of 425.44 g/mol. Its IUPAC name is benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate
PubChem CID44605486
Molecular FormulaC19H27N3O8
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Namebenzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O8/c1-11(24)21-15-17(27)16(26)13(9-23)30-18(15)22-14(25)7-8-20-19(28)29-10-12-5-3-2-4-6-12/h2-6,13,15-18,23,26-27H,7-10H2,1H3,(H,20,28)(H,21,24)(H,22,25)/t13-,15-,16-,17-,18-/m1/s1
InChIKeyBOCIFFLWBKSDKA-JVNHZCFISA-N
XLogP-1.64
TPSA166.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 5-1.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

methyl (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 102396386
benzyl N-[7-oxo-7-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812663
benzyl N-[7-oxo-7-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]heptyl]carbamate
CID 22812665
benzyl N-[(2R,3S,4R,5S,6R)-2-(decylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 70386169
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
benzyl N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166996595
benzyl N-[1,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate
CID 155487845
benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
CID 54580294
N-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanamide
CID 10125697

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate (CID 44605486) is benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is BOCIFFLWBKSDKA-JVNHZCFISA-N. The full InChI is InChI=1S/C19H27N3O8/c1-11(24)21-15-17(27)16(26)13(9-23)30-18(15)22-14(25)7-8-20-19(28)29-10-12-5-3-2-4-6-12/h2-6,13,15-18,23,26-27H,7-10H2,1H3,(H,20,28)(H,21,24)(H,22,25)/t13-,15-,16-,17-,18-/m1/s1.
What are the key properties of benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate?
benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 425.44 g/mol, XLogP of -1.64, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 44605486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).