(2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate

C15H25N2O10- — CID 101068428

IUPAC(2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate
SMILESC[C@@H](NCCCC[C@H](NC(=O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@H]1O)C(=O)O)C(=O)O
InChIInChI=1S/C15H25N2O10/c1-6(13(22)23)16-5-3-2-4-7(14(24)25)17-12(21)11-9(19)8(18)10(20)15(26)27-11/h6-11,15-16,18-20H,2-5H2,1H3,(H,17,21)(H,22,23)(H,24,25)/q-1/t6-,7+,8+,9-,10-,11+,15-/m1/s1
InChIKeyWSTIIDFPCDWZTJ-RBOYNLMKSA-N
MW393.37 g/mol
LogP-4.04
Rot. Bonds10

About (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate

(2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate (PubChem CID 101068428) has the molecular formula C15H25N2O10- and a molecular weight of 393.37 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate
PubChem CID101068428
Molecular FormulaC15H25N2O10-
Molecular Weight393.37 g/mol
Exact Mass393.15
IUPAC Name(2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate
SMILESC[C@@H](NCCCC[C@H](NC(=O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@H]1O)C(=O)O)C(=O)O
InChIInChI=1S/C15H25N2O10/c1-6(13(22)23)16-5-3-2-4-7(14(24)25)17-12(21)11-9(19)8(18)10(20)15(26)27-11/h6-11,15-16,18-20H,2-5H2,1H3,(H,17,21)(H,22,23)(H,24,25)/q-1/t6-,7+,8+,9-,10-,11+,15-/m1/s1
InChIKeyWSTIIDFPCDWZTJ-RBOYNLMKSA-N
XLogP-4.04
TPSA208.71 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.37
LogP ≤ 5-4.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate?
The IUPAC name of (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate (CID 101068428) is (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate.
What is the SMILES notation for (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate?
The canonical SMILES for (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate is C[C@@H](NCCCC[C@H](NC(=O)[C@H]1O[C@@H]([O-])[C@H](O)[C@@H](O)[C@H]1O)C(=O)O)C(=O)O.
What is the InChIKey of (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate?
The InChIKey is WSTIIDFPCDWZTJ-RBOYNLMKSA-N. The full InChI is InChI=1S/C15H25N2O10/c1-6(13(22)23)16-5-3-2-4-7(14(24)25)17-12(21)11-9(19)8(18)10(20)15(26)27-11/h6-11,15-16,18-20H,2-5H2,1H3,(H,17,21)(H,22,23)(H,24,25)/q-1/t6-,7+,8+,9-,10-,11+,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate?
(2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate has a molecular weight of 393.37 g/mol, XLogP of -4.04, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-6-[[(1S)-1-carboxy-5-[[(1R)-1-carboxyethyl]amino]pentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-olate is sourced from PubChem (CID 101068428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).