2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid

C17H23N5O11 — CID 70678493

IUPAC2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1
InChIKeyYIXIGZCQDCRABL-KNCOVGOOSA-N
MW473.40 g/mol
LogP-5.14
Rot. Bonds11

About 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid

2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 70678493) has the molecular formula C17H23N5O11 and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid
PubChem CID70678493
Molecular FormulaC17H23N5O11
Molecular Weight473.40 g/mol
Exact Mass473.14
IUPAC Name2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1
InChIKeyYIXIGZCQDCRABL-KNCOVGOOSA-N
XLogP-5.14
TPSA240.59 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500473.40
LogP ≤ 5-5.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid (CID 70678493) is 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid is O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid?
The InChIKey is YIXIGZCQDCRABL-KNCOVGOOSA-N. The full InChI is InChI=1S/C17H23N5O11/c23-8-1-4-22(17(32)20-8)16-13(30)12(29)14(33-16)15(31)19-3-2-18-9(24)5-21(6-10(25)26)7-11(27)28/h1,4,12-14,16,29-30H,2-3,5-7H2,(H,18,24)(H,19,31)(H,25,26)(H,27,28)(H,20,23,32)/t12-,13+,14-,16+/m0/s1.
What are the key properties of 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid?
2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 473.40 g/mol, XLogP of -5.14, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[2-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carbonyl]amino]ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 70678493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).