2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid

C24H35N3O13 — CID 71563239

IUPAC2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C(=O)NCC(=O)O)=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O13/c1-11(28)26-19-15(27-23(35)40-24(5,6)7)8-16(22(34)25-9-18(32)33)39-21(19)20(38-14(4)31)17(37-13(3)30)10-36-12(2)29/h8,15,17,19-21H,9-10H2,1-7H3,(H,25,34)(H,26,28)(H,27,35)(H,32,33)/t15-,17+,19+,20+,21+/m0/s1
InChIKeyRWKVRKCNHPDUJT-NQMYEVRTSA-N
MW573.55 g/mol
LogP-0.71
Rot. Bonds11

About 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid

2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid (PubChem CID 71563239) has the molecular formula C24H35N3O13 and a molecular weight of 573.55 g/mol. Its IUPAC name is 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid
PubChem CID71563239
Molecular FormulaC24H35N3O13
Molecular Weight573.55 g/mol
Exact Mass573.22
IUPAC Name2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C(=O)NCC(=O)O)=C[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H35N3O13/c1-11(28)26-19-15(27-23(35)40-24(5,6)7)8-16(22(34)25-9-18(32)33)39-21(19)20(38-14(4)31)17(37-13(3)30)10-36-12(2)29/h8,15,17,19-21H,9-10H2,1-7H3,(H,25,34)(H,26,28)(H,27,35)(H,32,33)/t15-,17+,19+,20+,21+/m0/s1
InChIKeyRWKVRKCNHPDUJT-NQMYEVRTSA-N
XLogP-0.71
TPSA221.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.55
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 78113368
(2S)-2-[[(2R,3R,4S)-3-acetamido-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]-4-methylpentanoic acid
CID 71563242
methyl (2R,3R,4S)-3-acetamido-4-(cyclopropylcarbamothioylamino)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 66573906
methyl (2R,3R,4S)-3-acetamido-4-(cyanoamino)-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71315059
methyl (2S,3R,4S)-3-acetamido-4-[2-[acetyl(methyl)amino]butanoylamino]-2-[(1R,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 102450267
ethyl (2R,3R,4R)-3-acetamido-4-methyl-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 24828475
methyl (2R,3R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 10254257
methyl (2R,4S)-3-acetamido-4-acetyloxy-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139025420
methyl (2R,3R,4S)-4-acetamido-3-acetyloxy-2-[(2S)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 71750559
methyl 3-acetamido-4-azido-2-(1,2,3-triacetyloxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 14802589
methyl (2R,3S)-3-acetamido-4-oxo-2-[(1S,2S)-1,2,3-triacetyloxypropyl]-2,3-dihydropyran-6-carboxylate
CID 101018603
methyl (2R,3R,4R)-3-acetamido-4-(1,3-thiazol-2-yl)-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 142059320

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid (CID 71563239) is 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C(=O)NCC(=O)O)=C[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid?
The InChIKey is RWKVRKCNHPDUJT-NQMYEVRTSA-N. The full InChI is InChI=1S/C24H35N3O13/c1-11(28)26-19-15(27-23(35)40-24(5,6)7)8-16(22(34)25-9-18(32)33)39-21(19)20(38-14(4)31)17(37-13(3)30)10-36-12(2)29/h8,15,17,19-21H,9-10H2,1-7H3,(H,25,34)(H,26,28)(H,27,35)(H,32,33)/t15-,17+,19+,20+,21+/m0/s1.
What are the key properties of 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid?
2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid has a molecular weight of 573.55 g/mol, XLogP of -0.71, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4S)-3-acetamido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(1S,2R)-1,2,3-triacetyloxypropyl]-3,4-dihydro-2H-pyran-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 71563239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).