CID 173193543

C24H45N3NaO8 — CID 173193543

IUPAC—
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O.[Na]
InChIInChI=1S/C24H45N3O8.Na/c1-5-6-7-8-9-10-11-12-13-14-18(31)25-19(15(2)28)22(32)26-20(16(3)29)23(33)27-21(17(4)30)24(34)35;/h15-17,19-21,28-30H,5-14H2,1-4H3,(H,25,31)(H,26,32)(H,27,33)(H,34,35);/t15-,16-,17-,19+,20+,21+;/m1./s1
InChIKeyLUGJCYJJJVLNEE-HJLOIUJJSA-N
MW526.63 g/mol
LogP0.21
Rot. Bonds19

About CID 173193543

CID 173193543 (PubChem CID 173193543) has the molecular formula C24H45N3NaO8 and a molecular weight of 526.63 g/mol.

Molecular Properties

Compound NameCID 173193543
PubChem CID173193543
Molecular FormulaC24H45N3NaO8
Molecular Weight526.63 g/mol
Exact Mass526.31
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O.[Na]
InChIInChI=1S/C24H45N3O8.Na/c1-5-6-7-8-9-10-11-12-13-14-18(31)25-19(15(2)28)22(32)26-20(16(3)29)23(33)27-21(17(4)30)24(34)35;/h15-17,19-21,28-30H,5-14H2,1-4H3,(H,25,31)(H,26,32)(H,27,33)(H,34,35);/t15-,16-,17-,19+,20+,21+;/m1./s1
InChIKeyLUGJCYJJJVLNEE-HJLOIUJJSA-N
XLogP0.21
TPSA185.29 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 50.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-(icosanoylamino)butanoic acid
CID 18762052
3-hydroxy-2-(octadecanoylamino)butanoic acid
CID 5033246
(2S)-3-hydroxy-2-(tetradecanoylamino)butanoic acid
CID 90103155
(2S)-2-(hexanoylamino)-3-hydroxybutanoic acid
CID 88714343
2-[[2-(decanoylamino)-3-hydroxyheptanoyl]amino]-3-hydroxybutanoic acid
CID 141347292
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732

Frequently Asked Questions

What is the IUPAC name of CID 173193543?
The IUPAC name of CID 173193543 (CID 173193543) is not available.
What is the SMILES notation for CID 173193543?
The canonical SMILES for CID 173193543 is CCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O.[Na].
What is the InChIKey of CID 173193543?
The InChIKey is LUGJCYJJJVLNEE-HJLOIUJJSA-N. The full InChI is InChI=1S/C24H45N3O8.Na/c1-5-6-7-8-9-10-11-12-13-14-18(31)25-19(15(2)28)22(32)26-20(16(3)29)23(33)27-21(17(4)30)24(34)35;/h15-17,19-21,28-30H,5-14H2,1-4H3,(H,25,31)(H,26,32)(H,27,33)(H,34,35);/t15-,16-,17-,19+,20+,21+;/m1./s1.
What are the key properties of CID 173193543?
CID 173193543 has a molecular weight of 526.63 g/mol, XLogP of 0.21, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173193543 is sourced from PubChem (CID 173193543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).