(2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid

C17H22N4O11 — CID 170600554

IUPAC(2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)Nc1ccn(C2OC(CO)C(O)C2OC(=O)CCC(=O)O)c(=O)n1)C(=O)O
InChIInChI=1S/C17H22N4O11/c18-7(16(28)29)5-10(23)19-9-3-4-21(17(30)20-9)15-14(13(27)8(6-22)31-15)32-12(26)2-1-11(24)25/h3-4,7-8,13-15,22,27H,1-2,5-6,18H2,(H,24,25)(H,28,29)(H,19,20,23,30)/t7-,8?,13?,14?,15?/m0/s1
InChIKeyDBQINUGQQRPAOG-VVMNXPSRSA-N
MW458.38 g/mol
LogP-2.99
Rot. Bonds10

About (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid

(2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid (PubChem CID 170600554) has the molecular formula C17H22N4O11 and a molecular weight of 458.38 g/mol. Its IUPAC name is (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
PubChem CID170600554
Molecular FormulaC17H22N4O11
Molecular Weight458.38 g/mol
Exact Mass458.13
IUPAC Name(2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
SMILESN[C@@H](CC(=O)Nc1ccn(C2OC(CO)C(O)C2OC(=O)CCC(=O)O)c(=O)n1)C(=O)O
InChIInChI=1S/C17H22N4O11/c18-7(16(28)29)5-10(23)19-9-3-4-21(17(30)20-9)15-14(13(27)8(6-22)31-15)32-12(26)2-1-11(24)25/h3-4,7-8,13-15,22,27H,1-2,5-6,18H2,(H,24,25)(H,28,29)(H,19,20,23,30)/t7-,8?,13?,14?,15?/m0/s1
InChIKeyDBQINUGQQRPAOG-VVMNXPSRSA-N
XLogP-2.99
TPSA240.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.38
LogP ≤ 5-2.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-amino-4-[[1-[5-(3-carboxypropanoyloxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 168890671
5-[[5-[4-[[(3S)-3-amino-3-carboxypropanoyl]amino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 168890670
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 76806607
(3R)-3-amino-N-[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]butanamide
CID 163922731
[(2R,3R,4R,5R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 101011047
ethyl 4-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 91476096
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(2S)-2-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075243
(2S)-2-amino-5-[[1-[(2R,5R)-5-[[(4S)-4-amino-4-carboxybutanoyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 174075241
(2S)-2-amino-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-methylbutanamide
CID 11948635
[(2R,3S,4R,5R)-2-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-aminoacetate
CID 66718959
4-amino-2-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
CID 170357912
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]-4-propanoyloxyoxolan-3-yl] propanoate
CID 54357804

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid (CID 170600554) is (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid is N[C@@H](CC(=O)Nc1ccn(C2OC(CO)C(O)C2OC(=O)CCC(=O)O)c(=O)n1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is DBQINUGQQRPAOG-VVMNXPSRSA-N. The full InChI is InChI=1S/C17H22N4O11/c18-7(16(28)29)5-10(23)19-9-3-4-21(17(30)20-9)15-14(13(27)8(6-22)31-15)32-12(26)2-1-11(24)25/h3-4,7-8,13-15,22,27H,1-2,5-6,18H2,(H,24,25)(H,28,29)(H,19,20,23,30)/t7-,8?,13?,14?,15?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid?
(2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 458.38 g/mol, XLogP of -2.99, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[1-[3-(3-carboxypropanoyloxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170600554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).