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

C16H24N4O11 — CID 70692414

IUPAC(2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-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]1NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C16H24N4O11/c1-5(22)18-11-6(19-16(30)20-7(14(26)27)3-10(17)24)2-9(15(28)29)31-13(11)12(25)8(23)4-21/h2,6-8,11-13,21,23,25H,3-4H2,1H3,(H2,17,24)(H,18,22)(H,26,27)(H,28,29)(H2,19,20,30)/t6-,7-,8+,11+,12+,13+/m0/s1
InChIKeyMFKLCGLURUECTR-BSASBJRUSA-N
MW448.39 g/mol
LogP-4.43
Rot. Bonds10

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

(2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 70692414) has the molecular formula C16H24N4O11 and a molecular weight of 448.39 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-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-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID70692414
Molecular FormulaC16H24N4O11
Molecular Weight448.39 g/mol
Exact Mass448.14
IUPAC Name(2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-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]1NC(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C16H24N4O11/c1-5(22)18-11-6(19-16(30)20-7(14(26)27)3-10(17)24)2-9(15(28)29)31-13(11)12(25)8(23)4-21/h2,6-8,11-13,21,23,25H,3-4H2,1H3,(H2,17,24)(H,18,22)(H,26,27)(H,28,29)(H2,19,20,30)/t6-,7-,8+,11+,12+,13+/m0/s1
InChIKeyMFKLCGLURUECTR-BSASBJRUSA-N
XLogP-4.43
TPSA257.84 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 5-4.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-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-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 70692414) is (2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-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-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-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-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-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]1NC(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is MFKLCGLURUECTR-BSASBJRUSA-N. The full InChI is InChI=1S/C16H24N4O11/c1-5(22)18-11-6(19-16(30)20-7(14(26)27)3-10(17)24)2-9(15(28)29)31-13(11)12(25)8(23)4-21/h2,6-8,11-13,21,23,25H,3-4H2,1H3,(H2,17,24)(H,18,22)(H,26,27)(H,28,29)(H2,19,20,30)/t6-,7-,8+,11+,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 448.39 g/mol, XLogP of -4.43, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-acetamido-4-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoylamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 70692414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).