(2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C21H28N4O8 — CID 71723926

IUPAC(2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1/N=C(\N)NC(=O)CCc1ccccc1
InChIInChI=1S/C21H28N4O8/c1-11(27)23-17-13(9-15(20(31)32)33-19(17)18(30)14(28)10-26)24-21(22)25-16(29)8-7-12-5-3-2-4-6-12/h2-6,9,13-14,17-19,26,28,30H,7-8,10H2,1H3,(H,23,27)(H,31,32)(H3,22,24,25,29)/t13-,14+,17+,18+,19+/m0/s1
InChIKeyZEHKCJCDFINJDD-RMIBSVFLSA-N
MW464.48 g/mol
LogP-2.00
Rot. Bonds9

About (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 71723926) has the molecular formula C21H28N4O8 and a molecular weight of 464.48 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID71723926
Molecular FormulaC21H28N4O8
Molecular Weight464.48 g/mol
Exact Mass464.19
IUPAC Name(2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1/N=C(\N)NC(=O)CCc1ccccc1
InChIInChI=1S/C21H28N4O8/c1-11(27)23-17-13(9-15(20(31)32)33-19(17)18(30)14(28)10-26)24-21(22)25-16(29)8-7-12-5-3-2-4-6-12/h2-6,9,13-14,17-19,26,28,30H,7-8,10H2,1H3,(H,23,27)(H,31,32)(H3,22,24,25,29)/t13-,14+,17+,18+,19+/m0/s1
InChIKeyZEHKCJCDFINJDD-RMIBSVFLSA-N
XLogP-2.00
TPSA203.80 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.48
LogP ≤ 5-2.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-3-acetamido-4-[[amino-(3-naphthalen-2-ylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71723923
(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71723922
(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6481551
(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5275965
3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;hydrate
CID 53398652
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-(4-phenylmethoxycarbonylpiperazine-1-carbonyl)oxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10769527
4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172875223
(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5271915
(3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 76974263
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 502272
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
(2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936641

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 71723926) is (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1/N=C(\N)NC(=O)CCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ZEHKCJCDFINJDD-RMIBSVFLSA-N. The full InChI is InChI=1S/C21H28N4O8/c1-11(27)23-17-13(9-15(20(31)32)33-19(17)18(30)14(28)10-26)24-21(22)25-16(29)8-7-12-5-3-2-4-6-12/h2-6,9,13-14,17-19,26,28,30H,7-8,10H2,1H3,(H,23,27)(H,31,32)(H3,22,24,25,29)/t13-,14+,17+,18+,19+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 464.48 g/mol, XLogP of -2.00, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 71723926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).