(2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid

C18H33N3O9 — CID 100975511

IUPAC(2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCN1CCN(CC[C@H](O)C(=O)O)CCN(CC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C18H33N3O9/c22-13(16(25)26)1-4-19-7-9-20(5-2-14(23)17(27)28)11-12-21(10-8-19)6-3-15(24)18(29)30/h13-15,22-24H,1-12H2,(H,25,26)(H,27,28)(H,29,30)/t13-,14-,15-/m0/s1
InChIKeyCDYWMPMXPDMFCX-KKUMJFAQSA-N
MW435.47 g/mol
LogP-2.59
Rot. Bonds12

About (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid

(2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid (PubChem CID 100975511) has the molecular formula C18H33N3O9 and a molecular weight of 435.47 g/mol. Its IUPAC name is (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid
PubChem CID100975511
Molecular FormulaC18H33N3O9
Molecular Weight435.47 g/mol
Exact Mass435.22
IUPAC Name(2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid
SMILESO=C(O)[C@@H](O)CCN1CCN(CC[C@H](O)C(=O)O)CCN(CC[C@H](O)C(=O)O)CC1
InChIInChI=1S/C18H33N3O9/c22-13(16(25)26)1-4-19-7-9-20(5-2-14(23)17(27)28)11-12-21(10-8-19)6-3-15(24)18(29)30/h13-15,22-24H,1-12H2,(H,25,26)(H,27,28)(H,29,30)/t13-,14-,15-/m0/s1
InChIKeyCDYWMPMXPDMFCX-KKUMJFAQSA-N
XLogP-2.59
TPSA182.31 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 5-2.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid (CID 100975511) is (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid is O=C(O)[C@@H](O)CCN1CCN(CC[C@H](O)C(=O)O)CCN(CC[C@H](O)C(=O)O)CC1.
What is the InChIKey of (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid?
The InChIKey is CDYWMPMXPDMFCX-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H33N3O9/c22-13(16(25)26)1-4-19-7-9-20(5-2-14(23)17(27)28)11-12-21(10-8-19)6-3-15(24)18(29)30/h13-15,22-24H,1-12H2,(H,25,26)(H,27,28)(H,29,30)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid?
(2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid has a molecular weight of 435.47 g/mol, XLogP of -2.59, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4,7-bis[(3S)-3-carboxy-3-hydroxypropyl]-1,4,7-triazonan-1-yl]-2-hydroxybutanoic acid is sourced from PubChem (CID 100975511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).