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

C12H20N4O7 — CID 5275965

IUPAC(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1C([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N
InChIInChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10?/m1/s1
InChIKeyARAIBEBZBOPLMB-NFHVXSQCSA-N
MW332.31 g/mol
LogP-3.79
Rot. Bonds6

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

(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 5275965) has the molecular formula C12H20N4O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID5275965
Molecular FormulaC12H20N4O7
Molecular Weight332.31 g/mol
Exact Mass332.13
IUPAC Name(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(=O)N[C@@H]1C([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N
InChIInChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10?/m1/s1
InChIKeyARAIBEBZBOPLMB-NFHVXSQCSA-N
XLogP-3.79
TPSA200.72 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.31
LogP ≤ 5-3.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

(2S,3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5329321
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-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6481551
(2R,3R,4S)-3-(carboxyamino)-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5271915
(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
(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-2-[(1S,2R)-1-azido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 101208674
(4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-2,3-dihydroxy-1-(trideuteriomethoxy)propyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71434239
4-(diaminomethylideneamino)-3-(4-methylpentanoylamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 172875223
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
(3R)-3-acetamido-4-amino-2-[(1R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71083230
(2R,3R,4S)-3-acetamido-4-amino-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 70198862

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 5275965) is (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@@H]1C([C@@H](O)[C@@H](O)CO)OC(C(=O)O)=C[C@H]1N=C(N)N.
What is the InChIKey of (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is ARAIBEBZBOPLMB-NFHVXSQCSA-N. The full InChI is InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10?/m1/s1.
What are the key properties of (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 332.31 g/mol, XLogP of -3.79, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 5275965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).