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

C32H47NO10 — CID 5277610

IUPAC(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCC(=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/C32H47NO10/c1-4-11-24(34)12-9-7-5-6-8-10-13-26(32(42,31(40)41)21-28(35)36)29(37)33-27(30(38)39)20-23-14-16-25(17-15-23)43-19-18-22(2)3/h10,13-17,22,26-27,42H,4-9,11-12,18-21H2,1-3H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b13-10+/t26-,27+,32+/m1/s1
InChIKeyIPIWQYMQOHFHHN-ONBQOVKNSA-N
MW605.73 g/mol
LogP4.40
Rot. Bonds23

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

(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 5277610) has the molecular formula C32H47NO10 and a molecular weight of 605.73 g/mol. Its IUPAC name is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxotetradec-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-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid
PubChem CID5277610
Molecular FormulaC32H47NO10
Molecular Weight605.73 g/mol
Exact Mass605.32
IUPAC Name(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid
SMILESCCCC(=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/C32H47NO10/c1-4-11-24(34)12-9-7-5-6-8-10-13-26(32(42,31(40)41)21-28(35)36)29(37)33-27(30(38)39)20-23-14-16-25(17-15-23)43-19-18-22(2)3/h10,13-17,22,26-27,42H,4-9,11-12,18-21H2,1-3H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b13-10+/t26-,27+,32+/m1/s1
InChIKeyIPIWQYMQOHFHHN-ONBQOVKNSA-N
XLogP4.40
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.73
LogP ≤ 54.40
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-dioxotetradec-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-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 5277610) is (2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxotetradec-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-dioxotetradec-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-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCC(=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-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is IPIWQYMQOHFHHN-ONBQOVKNSA-N. The full InChI is InChI=1S/C32H47NO10/c1-4-11-24(34)12-9-7-5-6-8-10-13-26(32(42,31(40)41)21-28(35)36)29(37)33-27(30(38)39)20-23-14-16-25(17-15-23)43-19-18-22(2)3/h10,13-17,22,26-27,42H,4-9,11-12,18-21H2,1-3H3,(H,33,37)(H,35,36)(H,38,39)(H,40,41)/b13-10+/t26-,27+,32+/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-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid?
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 605.73 g/mol, XLogP of 4.40, 23 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-dioxotetradec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 5277610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).