(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid

C37H57NO10 — CID 5277613

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C37H57NO10/c1-4-5-6-7-10-13-16-29(39)17-14-11-8-9-12-15-18-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-28-19-21-30(22-20-28)48-24-23-27(2)3/h15,18-22,27,31-32,47H,4-14,16-17,23-26H2,1-3H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b18-15+/t31-,32+,37+/m1/s1
InChIKeyHWOGTXSCHBSGAH-FJLUTIBXSA-N
MW675.86 g/mol
LogP6.35
Rot. Bonds28

About (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277613) has the molecular formula C37H57NO10 and a molecular weight of 675.86 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID5277613
Molecular FormulaC37H57NO10
Molecular Weight675.86 g/mol
Exact Mass675.40
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C37H57NO10/c1-4-5-6-7-10-13-16-29(39)17-14-11-8-9-12-15-18-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-28-19-21-30(22-20-28)48-24-23-27(2)3/h15,18-22,27,31-32,47H,4-14,16-17,23-26H2,1-3H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b18-15+/t31-,32+,37+/m1/s1
InChIKeyHWOGTXSCHBSGAH-FJLUTIBXSA-N
XLogP6.35
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.86
LogP ≤ 56.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277613) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is HWOGTXSCHBSGAH-FJLUTIBXSA-N. The full InChI is InChI=1S/C37H57NO10/c1-4-5-6-7-10-13-16-29(39)17-14-11-8-9-12-15-18-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-28-19-21-30(22-20-28)48-24-23-27(2)3/h15,18-22,27,31-32,47H,4-14,16-17,23-26H2,1-3H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b18-15+/t31-,32+,37+/m1/s1.
What are the key properties of (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 675.86 g/mol, XLogP of 6.35, 28 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxononadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).